##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################

data_global
#==============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     2016-07-28
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       2016-10-04
_journal_date_accepted            2016-10-04
_journal_date_printers_first      2016-10-17
_journal_date_printers_final      ?
_journal_date_proofs_out          2016-10-17
_journal_date_proofs_in           2016-11-04
_journal_coeditor_name            ?
_journal_coeditor_code            BM5088
_journal_paper_doi    10.1107/S2052520616015675
_journal_coeditor_notes
; ?
;
_journal_paper_category          FA
_journal_techeditor_code          B161567
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes  
;
;
_journal_coden_ASTM               ASBSDK
_journal_coden_Cambridge          1743
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     2016
_journal_volume                   72
_journal_issue                    06
_journal_page_first               875
_journal_page_last                884
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================


_publ_section_related_literature ?

_publ_contact_author_name 'Nicola Doebelin'

_publ_contact_letter 
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_publ_requested_category ?

_publ_requested_journal ?

_publ_contact_author_fax ?

_publ_contact_author_phone ?

_publ_contact_author_address

;
RMS Foundation
Bischmattstrasse 12
2544 Bettlach
Switzerland


;



_publ_contact_author_email
'nicola.doebelin@rms-foundation.ch'
#Added by publCIF




_publ_section_abstract
;
Beta-tricalcium phosphate (beta-TCP) platelets synthesized in ethylene glycol
offer interesting geometries for nano-structured composite bone substitutes
but were never crystallographically analyzed. In this study, powder x-ray
diffraction and Rietveld refinement revealed a discrepancy between the
platelet structure and the known beta -TCP crystal model. In contrast, a model
featuring partial H- for Ca-substitution and the inversion of P(1)O4
tetrahedra, adopted from the whitlockite structure, allowed for a refinement
with minimal misfits and was corroborated by HPO4 absorptions in
Fourier-transform infrared spectra. The Ca/P ratio converged to 1.443+-0.003
(n=36), independently of synthesis conditions. As a quantitative verification,
the platelets were thermally decomposed into H-free beta-TCP and beta -calcium
pyrophosphate which resulted in a global Ca/P ratio in close agreement with
the initial beta -TCP Ca/P ratio (\DCa/P = 0.003) and with the chemical
composition measured by inductively-coupled plasma (\DCa/P = 0.003). These
findings thus describe for the first time a H-substituted beta -TCP structure,
i.e. a Mg-free whitlockite, represented by the formula
Ca21-x(HPO4)2x(PO4)14-2x where x = 0.80+-0.04, and may
have implications for resorption properties of bone regenerative materials. 
;
#Added by publCIF




_publ_section_synopsis
;
A H-substitution mechanism, previously unknown in pure beta-tricalcium
phosphate, was discovered in crystals precipitated from ethylene glycol
solutions. The structure was described by means of Rietveld refinement of
powder x-ray diffraction data and corroborated by chemical analysis and
infrared spectroscopy.
;

#Added by publCIF




_publ_section_keywords
;
beta-tricalcium phosphate, whitlockite, calcium deficiency, x-ray diffraction,
Rietveld refinement
;
#Added by publCIF




# Loop of author details

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Christoph, Staehli'
;
RMS Foundation
Bischmattstrasse 12
2544 Bettlach
Switzerland
;
.
;
christoph.staehli@rms-foundation.ch
;
'Thuering, Juerg'
;
RMS Foundation
Bischmattstrasse 12
2544 Bettlach
Switzerland
;
.
;
j.thuering@gmx.ch
;
'Galea, Laetitia'
;
RMS Foundation
Bischmattstrasse 12
2544 Bettlach
Switzerland
;
.
;
laetitia.galea@gmail.com
;
'Tadier, Solene'
;
MATEIS
INSA-Lyon
Villerubanne Cedex
France
;
.
;
solene.tadier@insa-lyon.fr
;
'Bohner, Marc'
;
RMS Foundation
Bischmattstrasse 12
2544 Bettlach
Switzerland
;
.
;
marc.bohner@rms-foundation.ch
;
'Doebelin, Nicola'
;
RMS Foundation
Bischmattstrasse 12
2544 Bettlach
Switzerland
;
.
;
?
;





_publ_section_title
;
Hydrogen-substituted beta-tricalcium phosphate synthesized in organic media
;
#Added by publCIF



_audit_update_record
;
2016-07-27 # Formatted by publCIF

;
_publcif_datablock.id '{3ca57ba8-cf7c-491d-88f5-4d1538b1ff9c}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end

data_150212-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508203'
_publcif_datablock.id '{6c70eb73-e947-4cae-92e2-f2fddd9f5b55}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.22 (H O4 P)1.56 (O4 P)12.44'
_chemical_formula_sum             'Ca20.22 H1.56 O56 P14'
_chemical_formula_weight          2141.7

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47310(130)
_cell_length_b            10.47310(130)
_cell_length_c            37.37090(440)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.6700
_pd_proc_ls_prof_wR_expected      5.3300
_refine_ls_goodness_of_fit_all    1.0638

_pd_block_diffractogram_id      150212-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28418(99) -0.14840(170)  0.16630(130)   1.00700(7000)
   CA2   CA    1.00000 -0.38920(100) -0.18350(180) -0.03370(140)   0.98800(6900)
   CA3   CA    1.00000 -0.28737(71) -0.14860(150)  0.06230(140)   2.75000(19000)
   CA4   CA    0.11180  0.00000  0.00000 -0.08300   1.62000(11000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26800(140)   1.69000(12000)
   P6    P     0.22350  0.00000  0.00000  0.00000   1.32000(54000)
   P7    P     0.77650  0.00000  0.00000 -0.02090   1.32000(54000)
   P8    P     1.00000 -0.31300 -0.14330 -0.13200   0.94000(16000)
   P9    P     1.00000 -0.35140 -0.16300 -0.23300   0.61000(10000)
   O10   O     1.00000  0.01270 -0.13450 -0.01050   1.04618
   O11   O     0.22350  0.00000  0.00000  0.04010   1.01591
   O12   O     0.77650  0.00000  0.00000 -0.06100   1.01591
   H13   H     0.77650  0.00000  0.00000 -0.08620   0.50000
   O14   O     1.00000 -0.27480 -0.10470 -0.09230   1.23699
   O15   O     1.00000 -0.24940 -0.23850 -0.14540   1.15803
   O16   O     1.00000 -0.25720  0.00430 -0.15120   0.37636
   O17   O     1.00000 -0.48030 -0.22770 -0.13850   0.82642
   O18   O     1.00000 -0.40800 -0.06030 -0.21950   0.55928
   O19   O     1.00000 -0.43230 -0.31810 -0.21690   0.59218
   O20   O     1.00000 -0.18810 -0.09360 -0.22210   0.53822
   O21   O     1.00000 -0.37010 -0.17500 -0.27340   0.69087


data_150212-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508204'
_publcif_datablock.id '{d8d03236-d1eb-4912-ad14-258b82f11186}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90650(150)
_cell_length_b            6.64350(160)
_cell_length_c            7.01630(160)
_cell_angle_alpha         95.97500(2500)
_cell_angle_beta          103.92800(2100)
_cell_angle_gamma         88.40800(1800)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.6700
_pd_proc_ls_prof_wR_expected      5.3300
_refine_ls_goodness_of_fit_all    1.0638

_pd_block_diffractogram_id      150212-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150212-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508205'
_publcif_datablock.id '{a0794d9c-1cdf-433c-b7d3-064d369c2d33}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.50200(0)
_cell_length_b            9.50200(0)
_cell_length_c            6.83560(480)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.6700
_pd_proc_ls_prof_wR_expected      5.3300
_refine_ls_goodness_of_fit_all    1.0638

_pd_block_diffractogram_id      150212-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150212-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508206'
_publcif_datablock.id '{b4ce7532-1005-4627-ad32-eb2b9110f11e}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.21 (H O4 P)1.58 (O4 P)12.42'
_chemical_formula_sum             'Ca20.21 H1.58 O56 P14'
_chemical_formula_weight          2141.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47545(100)
_cell_length_b            10.47545(100)
_cell_length_c            37.37960(350)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7800
_pd_proc_ls_prof_wR_expected      5.2900
_refine_ls_goodness_of_fit_all    1.0926

_pd_block_diffractogram_id      150212-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28497(91) -0.14830(140)  0.16570(140)   1.00500(6500)
   CA2   CA    1.00000 -0.38800(100) -0.18440(180) -0.03400(140)   0.98500(6400)
   CA3   CA    1.00000 -0.28693(64) -0.15210(140)  0.06190(140)   2.74000(18000)
   CA4   CA    0.10420  0.00000  0.00000 -0.08700(240)   1.62000(10000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26810(140)   1.68000(11000)
   P6    P     0.20830  0.00000  0.00000  0.00000   2.70000(52000)
   P7    P     0.79170  0.00000  0.00000 -0.02010   2.70000(52000)
   P8    P     1.00000 -0.31380 -0.14650 -0.13270   1.24000(15000)
   P9    P     1.00000 -0.35250 -0.16500 -0.23350   0.81000(10000)
   O10   O     1.00000  0.01490 -0.13190 -0.01010   1.04618
   O11   O     0.20830  0.00000  0.00000  0.04010   1.01591
   O12   O     0.79170  0.00000  0.00000 -0.06020   1.01591
   H13   H     0.79170  0.00000  0.00000 -0.08540   0.50000
   O14   O     1.00000 -0.27660 -0.10860 -0.09290   1.23699
   O15   O     1.00000 -0.24790 -0.23930 -0.14620   1.15803
   O16   O     1.00000 -0.25990  0.00130 -0.15160   0.37636
   O17   O     1.00000 -0.48100 -0.23290 -0.13930   0.82642
   O18   O     1.00000 -0.40890 -0.06160 -0.22040   0.55928
   O19   O     1.00000 -0.43240 -0.31890 -0.21680   0.59218
   O20   O     1.00000 -0.18880 -0.09450 -0.22290   0.53822
   O21   O     1.00000 -0.37260 -0.18000 -0.27390   0.69087


data_150212-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508207'
_publcif_datablock.id '{0f558f25-d0e3-4dc5-ab45-0f55abdd172f}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.89480(150)
_cell_length_b            6.63620(170)
_cell_length_c            7.06800(0)
_cell_angle_alpha         95.43100(2600)
_cell_angle_beta          103.72200(2000)
_cell_angle_gamma         88.38700(1800)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7800
_pd_proc_ls_prof_wR_expected      5.2900
_refine_ls_goodness_of_fit_all    1.0926

_pd_block_diffractogram_id      150212-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150212-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508208'
_publcif_datablock.id '{ac453b03-5bf2-460d-97d1-97dacb4836c7}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56400(1500)
_cell_length_b            9.56400(1500)
_cell_length_c            6.80400(2100)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7800
_pd_proc_ls_prof_wR_expected      5.2900
_refine_ls_goodness_of_fit_all    1.0926

_pd_block_diffractogram_id      150212-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150213-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508209'
_publcif_datablock.id '{acb7da78-160d-4259-adbb-f676bca69bd7}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.19 (H O4 P)1.62 (O4 P)12.38'
_chemical_formula_sum             'Ca20.19 H1.62 O56 P14'
_chemical_formula_weight          2140.4

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47600(110)
_cell_length_b            10.47600(110)
_cell_length_c            37.38250(390)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.8500
_refine_ls_goodness_of_fit_all    1.0786

_pd_block_diffractogram_id      150213-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28399(89) -0.14690(150)  0.16417(18)   1.21400(6000)
   CA2   CA    1.00000 -0.38764(96) -0.18540(150) -0.03560   1.19100(5800)
   CA3   CA    1.00000 -0.28798(58) -0.14740(120)  0.06036(19)   3.31000(16000)
   CA4   CA    0.09540  0.00000  0.00000 -0.08400(210)   1.95400(9600)
   CA5   CA    1.00000  0.00000  0.00000 -0.26933(52)   2.03300(10000)
   P6    P     0.19080  0.00000  0.00000  0.00000   1.44000(43000)
   P7    P     0.80920  0.00000  0.00000 -0.02280   1.44000(43000)
   P8    P     1.00000 -0.31520 -0.14440 -0.13440   0.81000(13000)
   P9    P     1.00000 -0.35410 -0.16860 -0.23510   0.53000(8800)
   O10   O     1.00000  0.01690 -0.13000 -0.01140   1.04618
   O11   O     0.19080  0.00000  0.00000  0.04010   1.01591
   O12   O     0.80920  0.00000  0.00000 -0.06290   1.01591
   H13   H     0.80920  0.00000  0.00000 -0.08810   0.50000
   O14   O     1.00000 -0.27790 -0.10690 -0.09460   1.23699
   O15   O     1.00000 -0.25050 -0.23820 -0.14790   1.15803
   O16   O     1.00000 -0.26010  0.00370 -0.15320   0.37636
   O17   O     1.00000 -0.48240 -0.22950 -0.14100   0.82642
   O18   O     1.00000 -0.41090 -0.06580 -0.22180   0.55928
   O19   O     1.00000 -0.43400 -0.32290 -0.21850   0.59218
   O20   O     1.00000 -0.19050 -0.09800 -0.22440   0.53822
   O21   O     1.00000 -0.37380 -0.18280 -0.27540   0.69087


data_150213-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508210'
_publcif_datablock.id '{2e2bd6eb-3208-4a10-82fc-01d59a527fe8}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90692(98)
_cell_length_b            6.63930(100)
_cell_length_c            7.00030(100)
_cell_angle_alpha         96.29100(1200)
_cell_angle_beta          103.93700(1100)
_cell_angle_gamma         88.43280(1000)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.8500
_refine_ls_goodness_of_fit_all    1.0786

_pd_block_diffractogram_id      150213-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150213-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508211'
_publcif_datablock.id '{1a043f95-fab0-4374-b71c-c025b8681af2}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55000(1200)
_cell_length_b            9.55000(1200)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.8500
_refine_ls_goodness_of_fit_all    1.0786

_pd_block_diffractogram_id      150213-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150213-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508212'
_publcif_datablock.id '{c701d92a-9fc1-4cb5-9816-0f0e43227855}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.22 (H O4 P)1.56 (O4 P)12.44'
_chemical_formula_sum             'Ca20.22 H1.56 O56 P14'
_chemical_formula_weight          2141.4

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47550(130)
_cell_length_b            10.47550(130)
_cell_length_c            37.37570(440)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.2800
_pd_proc_ls_prof_wR_expected      5.6000
_refine_ls_goodness_of_fit_all    1.1214

_pd_block_diffractogram_id      150213-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28440(100) -0.15200(140)  0.16570(160)   0.59800(7000)
   CA2   CA    1.00000 -0.38630(120) -0.18770(220) -0.03420(160)   0.58700(6900)
   CA3   CA    1.00000 -0.28690(69) -0.15360(160)  0.06210(160)   1.63000(19000)
   CA4   CA    0.10800  0.00000  0.00000 -0.08310(280)   0.96000(11000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26860(160)   1.00000(12000)
   P6    P     0.21610  0.00000  0.00000  0.00000   1.90000(60000)
   P7    P     0.78390  0.00000  0.00000 -0.02060   1.90000(60000)
   P8    P     1.00000 -0.31260 -0.14850 -0.13270   1.11000(20000)
   P9    P     1.00000 -0.35270 -0.16660 -0.23330   0.73000(13000)
   O10   O     1.00000  0.01190 -0.13390 -0.01030   1.04618
   O11   O     0.21610  0.00000  0.00000  0.04010   1.01591
   O12   O     0.78390  0.00000  0.00000 -0.06060   1.01591
   H13   H     0.78390  0.00000  0.00000 -0.08580   0.50000
   O14   O     1.00000 -0.27550 -0.11190 -0.09280   1.23699
   O15   O     1.00000 -0.24870 -0.24290 -0.14630   1.15803
   O16   O     1.00000 -0.25640  0.00010 -0.15140   0.37636
   O17   O     1.00000 -0.47970 -0.23260 -0.13940   0.82642
   O18   O     1.00000 -0.40920 -0.06300 -0.22040   0.55928
   O19   O     1.00000 -0.43190 -0.31980 -0.21610   0.59218
   O20   O     1.00000 -0.18870 -0.09530 -0.22280   0.53822
   O21   O     1.00000 -0.37350 -0.18320 -0.27360   0.69087


data_150213-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508213'
_publcif_datablock.id '{e57f21a3-6d5f-48d6-9dd8-e5fb19fc290c}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.84100(0)
_cell_length_b            6.65430(510)
_cell_length_c            7.02860(430)
_cell_angle_alpha         95.38000(0)
_cell_angle_beta          102.78000(0)
_cell_angle_gamma         89.21000(0)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.2800
_pd_proc_ls_prof_wR_expected      5.6000
_refine_ls_goodness_of_fit_all    1.1214

_pd_block_diffractogram_id      150213-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150213-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508214'
_publcif_datablock.id '{27ee2c57-7174-4ee0-a45d-c12f18263dde}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.50200(0)
_cell_length_b            9.50200(0)
_cell_length_c            6.82940(670)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.2800
_pd_proc_ls_prof_wR_expected      5.6000
_refine_ls_goodness_of_fit_all    1.1214

_pd_block_diffractogram_id      150213-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150216-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508215'
_publcif_datablock.id '{642d24cd-7360-4fbf-978b-c402d80a4bd2}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.21 (H O4 P)1.58 (O4 P)12.42'
_chemical_formula_sum             'Ca20.21 H1.58 O56 P14'
_chemical_formula_weight          2141.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47760(130)
_cell_length_b            10.47760(130)
_cell_length_c            37.38410(450)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.8400
_pd_proc_ls_prof_wR_expected      5.9800
_refine_ls_goodness_of_fit_all    1.1438

_pd_block_diffractogram_id      150216-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28410(100) -0.14950(170)  0.16434(22)   0.48300(6600)
   CA2   CA    1.00000 -0.38690(110) -0.18230(190) -0.03560   0.47400(6400)
   CA3   CA    1.00000 -0.28722(66) -0.14910(140)  0.06071(23)   1.32000(18000)
   CA4   CA    0.10600  0.00000  0.00000 -0.08300   0.78000(11000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26928(58)   0.81000(11000)
   P6    P     0.21200  0.00000  0.00000  0.00000   0.84000(51000)
   P7    P     0.78800  0.00000  0.00000 -0.02210   0.84000(51000)
   P8    P     1.00000 -0.31350 -0.14450 -0.13370   0.64000(17000)
   P9    P     1.00000 -0.35330 -0.16570 -0.23440   0.42000(11000)
   O10   O     1.00000  0.01040 -0.13680 -0.01110   1.04618
   O11   O     0.21200  0.00000  0.00000  0.04010   1.01591
   O12   O     0.78800  0.00000  0.00000 -0.06220   1.01591
   H13   H     0.78800  0.00000  0.00000 -0.08740   0.50000
   O14   O     1.00000 -0.27630 -0.10760 -0.09390   1.23699
   O15   O     1.00000 -0.24900 -0.23850 -0.14730   1.15803
   O16   O     1.00000 -0.25790  0.00380 -0.15240   0.37636
   O17   O     1.00000 -0.48050 -0.22920 -0.14040   0.82642
   O18   O     1.00000 -0.40950 -0.06270 -0.22080   0.55928
   O19   O     1.00000 -0.43430 -0.32070 -0.21820   0.59218
   O20   O     1.00000 -0.19010 -0.09660 -0.22350   0.53822
   O21   O     1.00000 -0.37210 -0.17790 -0.27480   0.69087


data_150216-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508216'
_publcif_datablock.id '{7175462f-e47a-4569-8a35-95d8a59296da}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.87630(170)
_cell_length_b            6.66440(190)
_cell_length_c            7.06360(180)
_cell_angle_alpha         96.10500(2900)
_cell_angle_beta          104.56800(2500)
_cell_angle_gamma         88.11800(2100)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.8400
_pd_proc_ls_prof_wR_expected      5.9800
_refine_ls_goodness_of_fit_all    1.1438

_pd_block_diffractogram_id      150216-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150216-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508217'
_publcif_datablock.id '{eab55b93-ef0c-4768-a265-e498b13e7ea6}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.57900(1200)
_cell_length_b            9.57900(1200)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.8400
_pd_proc_ls_prof_wR_expected      5.9800
_refine_ls_goodness_of_fit_all    1.1438

_pd_block_diffractogram_id      150216-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150216-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508218'
_publcif_datablock.id '{8ddb6321-1981-44ef-bb50-3f53bcc6f5b3}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.21 (H O4 P)1.58 (O4 P)12.42'
_chemical_formula_sum             'Ca20.21 H1.58 O56 P14'
_chemical_formula_weight          2141.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47240(120)
_cell_length_b            10.47240(120)
_cell_length_c            37.37620(420)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7400
_pd_proc_ls_prof_wR_expected      5.1400
_refine_ls_goodness_of_fit_all    1.1167

_pd_block_diffractogram_id      150216-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28430(120) -0.14440(180)  0.16510(160)   1.37385
   CA2   CA    1.00000 -0.38830(130) -0.18200(150) -0.03500(160)   1.34753
   CA3   CA    1.00000 -0.28676(81) -0.14580(140)  0.06160(160)   3.74782
   CA4   CA    0.10520  0.00000  0.00000 -0.08330(290)   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26770(170)   2.30028
   P6    P     0.21040  0.00000  0.00000  0.00000   1.43000(57000)
   P7    P     0.78960  0.00000  0.00000 -0.02020   1.43000(57000)
   P8    P     1.00000 -0.31690 -0.14270 -0.13280   1.56000(18000)
   P9    P     1.00000 -0.35470 -0.16650 -0.23360   1.02000(12000)
   O10   O     1.00000  0.02280 -0.12570 -0.01010   1.04618
   O11   O     0.21040  0.00000  0.00000  0.04010   1.01591
   O12   O     0.78960  0.00000  0.00000 -0.06030   1.01591
   H13   H     0.78960  0.00000  0.00000 -0.08550   0.50000
   O14   O     1.00000 -0.27900 -0.10520 -0.09310   1.23699
   O15   O     1.00000 -0.25450 -0.23860 -0.14630   1.15803
   O16   O     1.00000 -0.25960  0.00560 -0.15170   0.37636
   O17   O     1.00000 -0.48410 -0.22570 -0.13940   0.82642
   O18   O     1.00000 -0.40970 -0.06290 -0.21970   0.55928
   O19   O     1.00000 -0.43760 -0.32240 -0.21800   0.59218
   O20   O     1.00000 -0.19190 -0.09950 -0.22250   0.53822
   O21   O     1.00000 -0.37250 -0.17620 -0.27410   0.69087


data_150216-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508219'
_publcif_datablock.id '{73ab0d47-8f66-4fe5-9e3e-4103ee8a5bcc}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90869(81)
_cell_length_b            6.63481(79)
_cell_length_c            6.99322(81)
_cell_angle_alpha         96.25800(240)
_cell_angle_beta          103.95930(220)
_cell_angle_gamma         88.40410(230)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7400
_pd_proc_ls_prof_wR_expected      5.1400
_refine_ls_goodness_of_fit_all    1.1167

_pd_block_diffractogram_id      150216-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150216-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508220'
_publcif_datablock.id '{38b8f409-cbd6-4648-bef5-8adcc66ea3ef}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.57210(840)
_cell_length_b            9.57210(840)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7400
_pd_proc_ls_prof_wR_expected      5.1400
_refine_ls_goodness_of_fit_all    1.1167

_pd_block_diffractogram_id      150216-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150217-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508221'
_publcif_datablock.id '{29bb5641-de9d-45ea-8ad6-f1ee37db4f7d}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.20 (H O4 P)1.60 (O4 P)12.40'
_chemical_formula_sum             'Ca20.20 H1.60 O56 P14'
_chemical_formula_weight          2140.7

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47540(130)
_cell_length_b            10.47540(130)
_cell_length_c            37.37540(450)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0100
_pd_proc_ls_prof_wR_expected      5.5500
_refine_ls_goodness_of_fit_all    1.0829

_pd_block_diffractogram_id      150217-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28750(100) -0.14640(200)  0.16760(200)   1.37385
   CA2   CA    1.00000 -0.39200(110) -0.18190(140) -0.03180(200)   1.34753
   CA3   CA    1.00000 -0.28720(80) -0.14240(150)  0.06420(200)   3.74782
   CA4   CA    0.09890  0.00000  0.00000 -0.08920(380)   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26550(200)   2.30028
   P6    P     0.19780  0.00000  0.00000  0.00000   3.96000(60000)
   P7    P     0.80220  0.00000  0.00000 -0.01610   3.96000(60000)
   P8    P     1.00000 -0.31410 -0.14140 -0.13130   1.37000(18000)
   P9    P     1.00000 -0.35090 -0.16570 -0.23150   0.90000(12000)
   O10   O     1.00000  0.01240 -0.13810 -0.00810   1.04618
   O11   O     0.19780  0.00000  0.00000  0.04010   1.01591
   O12   O     0.80220  0.00000  0.00000 -0.05620   1.01591
   H13   H     0.80220  0.00000  0.00000 -0.08140   0.50000
   O14   O     1.00000 -0.27750 -0.10620 -0.09140   1.23699
   O15   O     1.00000 -0.25080 -0.23610 -0.14510   1.15803
   O16   O     1.00000 -0.25680  0.00790 -0.14970   0.37636
   O17   O     1.00000 -0.48110 -0.22450 -0.13820   0.82642
   O18   O     1.00000 -0.40650 -0.06190 -0.21820   0.55928
   O19   O     1.00000 -0.43190 -0.32000 -0.21500   0.59218
   O20   O     1.00000 -0.18740 -0.09640 -0.22080   0.53822
   O21   O     1.00000 -0.37050 -0.17940 -0.27190   0.69087


data_150217-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508222'
_publcif_datablock.id '{abdb124c-7404-46d0-8535-459e29227a90}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.85070(190)
_cell_length_b            6.60340(240)
_cell_length_c            7.01360(210)
_cell_angle_alpha         97.14300(3600)
_cell_angle_beta          102.81800(3000)
_cell_angle_gamma         87.47500(2800)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0100
_pd_proc_ls_prof_wR_expected      5.5500
_refine_ls_goodness_of_fit_all    1.0829

_pd_block_diffractogram_id      150217-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150217-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508223'
_publcif_datablock.id '{de02c049-5e94-493f-9099-0317a95a3742}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.51320(610)
_cell_length_b            9.51320(610)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0100
_pd_proc_ls_prof_wR_expected      5.5500
_refine_ls_goodness_of_fit_all    1.0829

_pd_block_diffractogram_id      150217-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150220-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508224'
_publcif_datablock.id '{814a55a9-cb51-40b5-9cb2-fdcecdbc2a2e}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.18 (H O4 P)1.64 (O4 P)12.36'
_chemical_formula_sum             'Ca20.18 H1.64 O56 P14'
_chemical_formula_weight          2139.9

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47528(99)
_cell_length_b            10.47528(99)
_cell_length_c            37.37530(350)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3200
_pd_proc_ls_prof_wR_expected      5.6700
_refine_ls_goodness_of_fit_all    1.1146

_pd_block_diffractogram_id      150220-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28656(78) -0.14780(130)  0.16510(120)   1.37385
   CA2   CA    1.00000 -0.39105(83) -0.18400(130) -0.03480(120)   1.34753
   CA3   CA    1.00000 -0.28745(57) -0.14920(110)  0.06150(120)   3.74782
   CA4   CA    0.08800  0.00000  0.00000 -0.08810(250)   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26850(130)   2.30028
   P6    P     0.17600  0.00000  0.00000  0.00000   2.55000(44000)
   P7    P     0.82400  0.00000  0.00000 -0.02100   2.55000(44000)
   P8    P     1.00000 -0.31560 -0.14410 -0.13380   1.49000(13000)
   P9    P     1.00000 -0.35210 -0.16470 -0.23420   0.98000(8700)
   O10   O     1.00000  0.01140 -0.13620 -0.01050   1.04618
   O11   O     0.17600  0.00000  0.00000  0.04010   1.01591
   O12   O     0.82400  0.00000  0.00000 -0.06100   1.01591
   H13   H     0.82400  0.00000  0.00000 -0.08620   0.50000
   O14   O     1.00000 -0.27940 -0.10850 -0.09390   1.23699
   O15   O     1.00000 -0.24990 -0.23660 -0.14760   1.15803
   O16   O     1.00000 -0.26050  0.00490 -0.15220   0.37636
   O17   O     1.00000 -0.48250 -0.22940 -0.14070   0.82642
   O18   O     1.00000 -0.40780 -0.06140 -0.22070   0.55928
   O19   O     1.00000 -0.43350 -0.31970 -0.21810   0.59218
   O20   O     1.00000 -0.18880 -0.09600 -0.22330   0.53822
   O21   O     1.00000 -0.37090 -0.17680 -0.27460   0.69087


data_150220-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508225'
_publcif_datablock.id '{0af18508-547b-43e0-8749-7f2ad2467425}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.84100(0)
_cell_length_b            6.66640(270)
_cell_length_c            7.06250(240)
_cell_angle_alpha         96.78700(3800)
_cell_angle_beta          102.96600(3400)
_cell_angle_gamma         87.64900(3000)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3200
_pd_proc_ls_prof_wR_expected      5.6700
_refine_ls_goodness_of_fit_all    1.1146

_pd_block_diffractogram_id      150220-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150220-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508226'
_publcif_datablock.id '{d626c744-ca2a-4f4f-96cf-6c059ac33fd9}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.53830(720)
_cell_length_b            9.53830(720)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3200
_pd_proc_ls_prof_wR_expected      5.6700
_refine_ls_goodness_of_fit_all    1.1146

_pd_block_diffractogram_id      150220-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150220-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508227'
_publcif_datablock.id '{a53e09eb-d4a0-49bb-a80b-08ca9a3ebb6a}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.21 (H O4 P)1.58 (O4 P)12.42'
_chemical_formula_sum             'Ca20.21 H1.58 O56 P14'
_chemical_formula_weight          2141.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47650(130)
_cell_length_b            10.47650(130)
_cell_length_c            37.38200(460)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.5200
_pd_proc_ls_prof_wR_expected      5.1500
_refine_ls_goodness_of_fit_all    1.0718

_pd_block_diffractogram_id      150220-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28300(120) -0.14390(190)  0.16401(22)   1.33300(7700)
   CA2   CA    1.00000 -0.38820(130) -0.18370(160) -0.03560   1.30700(7500)
   CA3   CA    1.00000 -0.28649(77) -0.14380(150)  0.06068(24)   3.64000(21000)
   CA4   CA    0.10440  0.00000  0.00000 -0.08340(240)   2.14000(12000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26937(65)   2.23000(13000)
   P6    P     0.20880  0.00000  0.00000  0.00000   1.03000(52000)
   P7    P     0.79120  0.00000  0.00000 -0.02230   1.03000(52000)
   P8    P     1.00000 -0.31660 -0.14400 -0.13380   1.18000(16000)
   P9    P     1.00000 -0.35360 -0.16710 -0.23480   0.78000(11000)
   O10   O     1.00000  0.01530 -0.13150 -0.01120   1.04618
   O11   O     0.20880  0.00000  0.00000  0.04010   1.01591
   O12   O     0.79120  0.00000  0.00000 -0.06240   1.01591
   H13   H     0.79120  0.00000  0.00000 -0.08760   0.50000
   O14   O     1.00000 -0.27790 -0.10420 -0.09410   1.23699
   O15   O     1.00000 -0.25300 -0.23930 -0.14700   1.15803
   O16   O     1.00000 -0.26140  0.00300 -0.15320   0.37636
   O17   O     1.00000 -0.48390 -0.22890 -0.14010   0.82642
   O18   O     1.00000 -0.41230 -0.06640 -0.22120   0.55928
   O19   O     1.00000 -0.43280 -0.32250 -0.21880   0.59218
   O20   O     1.00000 -0.19030 -0.09590 -0.22380   0.53822
   O21   O     1.00000 -0.37190 -0.17880 -0.27520   0.69087


data_150220-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508228'
_publcif_datablock.id '{aef9f9f9-3713-4fc7-8370-913ffcfab143}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.91256(97)
_cell_length_b            6.63780(100)
_cell_length_c            6.99583(96)
_cell_angle_alpha         96.20760(780)
_cell_angle_beta          103.97600(670)
_cell_angle_gamma         88.41160(620)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.5200
_pd_proc_ls_prof_wR_expected      5.1500
_refine_ls_goodness_of_fit_all    1.0718

_pd_block_diffractogram_id      150220-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150220-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508229'
_publcif_datablock.id '{f28d542a-1e50-46f4-816a-2f20525a4582}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.66040(710)
_cell_length_b            9.66040(710)
_cell_length_c            6.73600(1300)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.5200
_pd_proc_ls_prof_wR_expected      5.1500
_refine_ls_goodness_of_fit_all    1.0718

_pd_block_diffractogram_id      150220-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150305-04-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508230'
_publcif_datablock.id '{5635612f-1d24-41c0-9944-43fe754eaa1a}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.26 (H O4 P)1.48 (O4 P)12.52'
_chemical_formula_sum             'Ca20.26 H1.48 O56 P14'
_chemical_formula_weight          2142.9

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46960(120)
_cell_length_b            10.46960(120)
_cell_length_c            37.37190(430)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6600
_pd_proc_ls_prof_wR_expected      7.0000
_refine_ls_goodness_of_fit_all    1.0943

_pd_block_diffractogram_id      150305-04

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28350(110) -0.14870(180)  0.16870(24)   0.82800(7400)
   CA2   CA    1.00000 -0.38770(120) -0.18390(200) -0.03160   0.81300(7300)
   CA3   CA    1.00000 -0.28679(74) -0.14850(150)  0.06360(25)   2.26000(20000)
   CA4   CA    0.12820  0.00000  0.00000 -0.08690(220)   1.33000(12000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26584(66)   1.39000(12000)
   P6    P     0.25640  0.00000  0.00000  0.00000   2.37000(59000)
   P7    P     0.74360  0.00000  0.00000 -0.01910   2.37000(59000)
   P8    P     1.00000 -0.31250 -0.14110 -0.13100   1.51000(20000)
   P9    P     1.00000 -0.35120 -0.16270 -0.23160   0.99000(13000)
   O10   O     1.00000  0.01040 -0.13750 -0.00950   1.04618
   O11   O     0.25640  0.00000  0.00000  0.04010   1.01591
   O12   O     0.74360  0.00000  0.00000 -0.05920   1.01591
   H13   H     0.74360  0.00000  0.00000 -0.08440   0.50000
   O14   O     1.00000 -0.27220 -0.09800 -0.09150   1.23699
   O15   O     1.00000 -0.24930 -0.23730 -0.14370   1.15803
   O16   O     1.00000 -0.25820  0.00440 -0.15110   0.37636
   O17   O     1.00000 -0.48020 -0.22660 -0.13690   0.82642
   O18   O     1.00000 -0.40610 -0.05830 -0.21830   0.55928
   O19   O     1.00000 -0.43300 -0.31720 -0.21510   0.59218
   O20   O     1.00000 -0.18780 -0.09430 -0.22090   0.53822
   O21   O     1.00000 -0.37080 -0.17630 -0.27200   0.69087




data_150305-04-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508231'
_publcif_datablock.id '{c24ddf03-6dca-4d16-8c52-020393503b22}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.50200(0)
_cell_length_b            9.50200(0)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6600
_pd_proc_ls_prof_wR_expected      7.0000
_refine_ls_goodness_of_fit_all    1.0943

_pd_block_diffractogram_id      150305-04

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150306-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508232'
_publcif_datablock.id '{5710c4f7-ff26-4d06-b37a-176efacc2154}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.25 (H O4 P)1.50 (O4 P)12.50'
_chemical_formula_sum             'Ca20.25 H1.50 O56 P14'
_chemical_formula_weight          2142.7

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47130(150)
_cell_length_b            10.47130(150)
_cell_length_c            37.38200(520)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1300
_pd_proc_ls_prof_wR_expected      5.6500
_refine_ls_goodness_of_fit_all    1.0850

_pd_block_diffractogram_id      150306-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28180(120) -0.14630(240)  0.16471(72)   1.30400(7800)
   CA2   CA    1.00000 -0.38750(130) -0.18660(230) -0.03537(67)   1.27900(7600)
   CA3   CA    1.00000 -0.29123(83) -0.14820(210)  0.06094(67)   3.56000(21000)
   CA4   CA    0.12460  0.00000  0.00000 -0.08300   2.10000(12000)
   CA5   CA    1.00000  0.00000  0.00000 -0.27000   2.18000(13000)
   P6    P     0.24930  0.00000  0.00000  0.00000   1.12000(58000)
   P7    P     0.75070  0.00000  0.00000 -0.02320   1.12000(58000)
   P8    P     1.00000 -0.31070 -0.14570 -0.13420   1.59000(19000)
   P9    P     1.00000 -0.34870 -0.16590 -0.23530   1.04000(12000)
   O10   O     1.00000  0.01290 -0.13580 -0.01160   1.04618
   O11   O     0.24930  0.00000  0.00000  0.04010   1.01591
   O12   O     0.75070  0.00000  0.00000 -0.06320   1.01591
   H13   H     0.75070  0.00000  0.00000 -0.08840   0.50000
   O14   O     1.00000 -0.27300 -0.10970 -0.09440   1.23699
   O15   O     1.00000 -0.25010 -0.24290 -0.14790   1.15803
   O16   O     1.00000 -0.25140  0.00350 -0.15290   0.37636
   O17   O     1.00000 -0.47790 -0.22650 -0.14090   0.82642
   O18   O     1.00000 -0.40740 -0.06450 -0.22210   0.55928
   O19   O     1.00000 -0.42690 -0.32010 -0.21860   0.59218
   O20   O     1.00000 -0.18490 -0.09340 -0.22460   0.53822
   O21   O     1.00000 -0.36840 -0.18070 -0.27560   0.69087


data_150306-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508233'
_publcif_datablock.id '{4b293446-6ba8-4590-92b9-e6f8b0378106}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.84280(260)
_cell_length_b            6.61930(300)
_cell_length_c            7.06320(300)
_cell_angle_alpha         95.38000(0)
_cell_angle_beta          104.12700(4800)
_cell_angle_gamma         88.54200(3900)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1300
_pd_proc_ls_prof_wR_expected      5.6500
_refine_ls_goodness_of_fit_all    1.0850

_pd_block_diffractogram_id      150306-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150306-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508234'
_publcif_datablock.id '{f397f31d-408a-4e92-b438-e5b7b1b06fee}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.54400(450)
_cell_length_b            9.54400(450)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1300
_pd_proc_ls_prof_wR_expected      5.6500
_refine_ls_goodness_of_fit_all    1.0850

_pd_block_diffractogram_id      150306-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150306-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508235'
_publcif_datablock.id '{4d34120d-164a-4832-947a-9a0603e674c7}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.21 (H O4 P)1.58 (O4 P)12.42'
_chemical_formula_sum             'Ca20.21 H1.58 O56 P14'
_chemical_formula_weight          2141.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47090(110)
_cell_length_b            10.47090(110)
_cell_length_c            37.37150(390)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.8200
_refine_ls_goodness_of_fit_all    1.0842

_pd_block_diffractogram_id      150306-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28411(99) -0.15000(140)  0.16630(140)   0.34500(6700)
   CA2   CA    1.00000 -0.38630(110) -0.18480(220) -0.03420(140)   0.33800(6500)
   CA3   CA    1.00000 -0.28535(67) -0.15170(130)  0.06190(140)   0.94000(18000)
   CA4   CA    0.10420  0.00000  0.00000 -0.08300   0.56000(11000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26760(140)   0.58000(11000)
   P6    P     0.20840  0.00000  0.00000  0.00000   1.99000(56000)
   P7    P     0.79160  0.00000  0.00000 -0.01970   1.99000(56000)
   P8    P     1.00000 -0.31500 -0.14500 -0.13200   0.97000(18000)
   P9    P     1.00000 -0.35450 -0.16550 -0.23250   0.64000(12000)
   O10   O     1.00000  0.01130 -0.13630 -0.00990   1.04618
   O11   O     0.20840  0.00000  0.00000  0.04010   1.01591
   O12   O     0.79160  0.00000  0.00000 -0.05980   1.01591
   H13   H     0.79160  0.00000  0.00000 -0.08500   0.50000
   O14   O     1.00000 -0.27640 -0.10440 -0.09230   1.23699
   O15   O     1.00000 -0.24960 -0.23890 -0.14510   1.15803
   O16   O     1.00000 -0.26160  0.00160 -0.15150   0.37636
   O17   O     1.00000 -0.48240 -0.23180 -0.13820   0.82642
   O18   O     1.00000 -0.41070 -0.06230 -0.21910   0.55928
   O19   O     1.00000 -0.43530 -0.32030 -0.21610   0.59218
   O20   O     1.00000 -0.19100 -0.09600 -0.22170   0.53822
   O21   O     1.00000 -0.37370 -0.17860 -0.27290   0.69087


data_150306-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508236'
_publcif_datablock.id '{59f50bc4-1d05-43e8-8bc1-8a1687686dae}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90750(200)
_cell_length_b            6.63840(200)
_cell_length_c            7.01910(200)
_cell_angle_alpha         96.09400(3400)
_cell_angle_beta          103.94900(2900)
_cell_angle_gamma         88.43400(2500)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.8200
_refine_ls_goodness_of_fit_all    1.0842

_pd_block_diffractogram_id      150306-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150306-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508237'
_publcif_datablock.id '{2ea6aa4c-7cba-417a-8128-ef0d97b9154e}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56500(1900)
_cell_length_b            9.56500(1900)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.8200
_refine_ls_goodness_of_fit_all    1.0842

_pd_block_diffractogram_id      150306-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150309-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508238'
_publcif_datablock.id '{5927d2c4-9d96-4a35-a97c-86c534938bfa}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.19 (H O4 P)1.62 (O4 P)12.38'
_chemical_formula_sum             'Ca20.19 H1.62 O56 P14'
_chemical_formula_weight          2140.3

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46640(160)
_cell_length_b            10.46640(160)
_cell_length_c            37.35810(560)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0400
_pd_proc_ls_prof_wR_expected      5.6700
_refine_ls_goodness_of_fit_all    1.0653

_pd_block_diffractogram_id      150309-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28450(120) -0.14740(260)  0.16720(180)   0.80800(8100)
   CA2   CA    1.00000 -0.38810(130) -0.18550(230) -0.03260(180)   0.79300(7900)
   CA3   CA    1.00000 -0.28875(87) -0.14590(200)  0.06350(180)   2.20000(22000)
   CA4   CA    0.09370  0.00000  0.00000 -0.08300   1.30000(13000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26630(190)   1.35000(14000)
   P6    P     0.18750  0.00000  0.00000  0.00000   2.55000(67000)
   P7    P     0.81250  0.00000  0.00000 -0.01940   2.55000(67000)
   P8    P     1.00000 -0.31350 -0.14480 -0.13090   1.15000(20000)
   P9    P     1.00000 -0.35240 -0.16750 -0.23170   0.76000(13000)
   O10   O     1.00000  0.01090 -0.13800 -0.00970   1.04618
   O11   O     0.18750  0.00000  0.00000  0.04010   1.01591
   O12   O     0.81250  0.00000  0.00000 -0.05950   1.01591
   H13   H     0.81250  0.00000  0.00000 -0.08470   0.50000
   O14   O     1.00000 -0.27540 -0.10710 -0.09110   1.23699
   O15   O     1.00000 -0.25150 -0.24120 -0.14440   1.15803
   O16   O     1.00000 -0.25600  0.00350 -0.14990   0.37636
   O17   O     1.00000 -0.48090 -0.22750 -0.13750   0.82642
   O18   O     1.00000 -0.41310 -0.06810 -0.21830   0.55928
   O19   O     1.00000 -0.42940 -0.32250 -0.21550   0.59218
   O20   O     1.00000 -0.18860 -0.09370 -0.22080   0.53822
   O21   O     1.00000 -0.37100 -0.18050 -0.27210   0.69087


data_150309-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508239'
_publcif_datablock.id '{7c1a01b8-56e6-4746-81f9-c64a2d2f1671}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.89250(200)
_cell_length_b            6.63100(200)
_cell_length_c            7.05790(210)
_cell_angle_alpha         95.55600(3500)
_cell_angle_beta          104.66700(2900)
_cell_angle_gamma         87.84300(2700)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0400
_pd_proc_ls_prof_wR_expected      5.6700
_refine_ls_goodness_of_fit_all    1.0653

_pd_block_diffractogram_id      150309-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150309-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508240'
_publcif_datablock.id '{ccfa7664-3906-43a7-9bf0-2393d3c833d7}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.52820(550)
_cell_length_b            9.52820(550)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0400
_pd_proc_ls_prof_wR_expected      5.6700
_refine_ls_goodness_of_fit_all    1.0653

_pd_block_diffractogram_id      150309-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150310-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508241'
_publcif_datablock.id '{ed808a8f-0efc-4d90-bcc6-6dc6a731a6e0}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.18 (H O4 P)1.64 (O4 P)12.36'
_chemical_formula_sum             'Ca20.18 H1.64 O56 P14'
_chemical_formula_weight          2139.9

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46900(220)
_cell_length_b            10.46900(220)
_cell_length_c            37.35760(750)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.7800
_pd_proc_ls_prof_wR_expected      7.3700
_refine_ls_goodness_of_fit_all    1.0556

_pd_block_diffractogram_id      150310-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28780(170) -0.15130(330)  0.16496(41)   0.75000(13000)
   CA2   CA    1.00000 -0.39140(180) -0.18250(270) -0.03560   0.74000(13000)
   CA3   CA    1.00000 -0.28530(120) -0.14290(260)  0.06104(44)   2.05000(35000)
   CA4   CA    0.08800  0.00000  0.00000 -0.08300   1.21000(21000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26930(110)   1.26000(21000)
   P6    P     0.17600  0.00000  0.00000  0.00000   3.60000(110000)
   P7    P     0.82400  0.00000  0.00000 -0.02080   3.60000(110000)
   P8    P     1.00000 -0.31600 -0.14360 -0.13410   1.60546
   P9    P     1.00000 -0.35410 -0.16840 -0.23460   1.05276
   O10   O     1.00000  0.00910 -0.13710 -0.01040   1.04618
   O11   O     0.17600  0.00000  0.00000  0.04010   1.01591
   O12   O     0.82400  0.00000  0.00000 -0.06090   1.01591
   H13   H     0.82400  0.00000  0.00000 -0.08610   0.50000
   O14   O     1.00000 -0.27930 -0.10900 -0.09410   1.23699
   O15   O     1.00000 -0.25390 -0.23930 -0.14800   1.15803
   O16   O     1.00000 -0.25740  0.00620 -0.15240   0.37636
   O17   O     1.00000 -0.48310 -0.22530 -0.14100   0.82642
   O18   O     1.00000 -0.41270 -0.06710 -0.22130   0.55928
   O19   O     1.00000 -0.43270 -0.32300 -0.21810   0.59218
   O20   O     1.00000 -0.19040 -0.09630 -0.22380   0.53822
   O21   O     1.00000 -0.37350 -0.18240 -0.27500   0.69087


data_150310-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508242'
_publcif_datablock.id '{e4978ab0-6532-42c0-995e-dbd078fd2da5}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90420(150)
_cell_length_b            6.63290(150)
_cell_length_c            6.99590(160)
_cell_angle_alpha         96.29900(1000)
_cell_angle_beta          103.96430(920)
_cell_angle_gamma         88.41670(790)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.7800
_pd_proc_ls_prof_wR_expected      7.3700
_refine_ls_goodness_of_fit_all    1.0556

_pd_block_diffractogram_id      150310-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150310-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508243'
_publcif_datablock.id '{0fa5d92b-7fba-4e63-b057-928ee83f8464}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.57680(280)
_cell_length_b            9.57680(280)
_cell_length_c            6.81820(190)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.7800
_pd_proc_ls_prof_wR_expected      7.3700
_refine_ls_goodness_of_fit_all    1.0556

_pd_block_diffractogram_id      150310-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150311-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508244'
_publcif_datablock.id '{fdb23982-0d29-4030-9bf4-6d8406e7d6cb}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.19 (H O4 P)1.62 (O4 P)12.38'
_chemical_formula_sum             'Ca20.19 H1.62 O56 P14'
_chemical_formula_weight          2140.3

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.48090(170)
_cell_length_b            10.48090(170)
_cell_length_c            37.38260(590)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0400
_pd_proc_ls_prof_wR_expected      5.6400
_refine_ls_goodness_of_fit_all    1.0709

_pd_block_diffractogram_id      150311-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28330(130) -0.13400(250)  0.16434(27)   0.66200(8500)
   CA2   CA    1.00000 -0.38650(140) -0.19850(280) -0.03560   0.64900(8400)
   CA3   CA    1.00000 -0.28646(92) -0.14340(230)  0.06013(30)   1.80000(23000)
   CA4   CA    0.09330  0.00000  0.00000 -0.08300   1.06000(14000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26906(79)   1.11000(14000)
   P6    P     0.18660  0.00000  0.00000  0.00000   2.35000(73000)
   P7    P     0.81340  0.00000  0.00000 -0.02330   2.35000(73000)
   P8    P     1.00000 -0.31630 -0.16270 -0.13400   1.15000(23000)
   P9    P     1.00000 -0.35720 -0.18480 -0.23490   0.75000(15000)
   O10   O     1.00000  0.12790 -0.01670 -0.01170   1.04618
   O11   O     0.18660  0.00000  0.00000  0.04010   1.01591
   O12   O     0.81340  0.00000  0.00000 -0.06340   1.01591
   H13   H     0.81340  0.00000  0.00000 -0.08860   0.50000
   O14   O     1.00000 -0.28180 -0.13490 -0.09380   1.23699
   O15   O     1.00000 -0.25830 -0.26040 -0.14880   1.15803
   O16   O     1.00000 -0.25200 -0.01000 -0.15090   0.37636
   O17   O     1.00000 -0.48260 -0.23840 -0.14150   0.82642
   O18   O     1.00000 -0.42200 -0.08590 -0.22430   0.55928
   O19   O     1.00000 -0.42360 -0.33080 -0.21450   0.59218
   O20   O     1.00000 -0.19110 -0.09980 -0.22620   0.53822
   O21   O     1.00000 -0.38470 -0.21740 -0.27470   0.69087


data_150311-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508245'
_publcif_datablock.id '{a1a012cb-9f13-407d-bf36-8b69507d8e12}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.91140(110)
_cell_length_b            6.64210(110)
_cell_length_c            7.00010(110)
_cell_angle_alpha         96.25640(470)
_cell_angle_beta          104.01460(420)
_cell_angle_gamma         88.42850(440)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0400
_pd_proc_ls_prof_wR_expected      5.6400
_refine_ls_goodness_of_fit_all    1.0709

_pd_block_diffractogram_id      150311-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150311-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508246'
_publcif_datablock.id '{5a5fb73e-8f10-4459-8f70-7e48eeacc9e5}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.68000(3400)
_cell_length_b            9.68000(3400)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0400
_pd_proc_ls_prof_wR_expected      5.6400
_refine_ls_goodness_of_fit_all    1.0709

_pd_block_diffractogram_id      150311-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150316-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508247'
_publcif_datablock.id '{5a31c7b9-7a9b-4209-97f5-80f25608f8fd}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.18 (H O4 P)1.64 (O4 P)12.36'
_chemical_formula_sum             'Ca20.18 H1.64 O56 P14'
_chemical_formula_weight          2140.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47500(140)
_cell_length_b            10.47500(140)
_cell_length_c            37.36860(490)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0600
_pd_proc_ls_prof_wR_expected      5.7200
_refine_ls_goodness_of_fit_all    1.0594

_pd_block_diffractogram_id      150316-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28320(110) -0.14480(280)  0.16431(25)   1.01400(7400)
   CA2   CA    1.00000 -0.38760(120) -0.18940(190) -0.03560   0.99400(7300)
   CA3   CA    1.00000 -0.28748(79) -0.13880(210)  0.06092(27)   2.77000(20000)
   CA4   CA    0.09140  0.00000  0.00000 -0.08300   1.63000(12000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26801(80)   1.70000(12000)
   P6    P     0.18270  0.00000  0.00000  0.00000   0.93000(60000)
   P7    P     0.81730  0.00000  0.00000 -0.02340   0.93000(60000)
   P8    P     1.00000 -0.31500 -0.14910 -0.13340   1.16000(18000)
   P9    P     1.00000 -0.35450 -0.17350 -0.23410   0.76000(12000)
   O10   O     1.00000  0.01200 -0.13240 -0.01170   1.04618
   O11   O     0.18270  0.00000  0.00000  0.04010   1.01591
   O12   O     0.81730  0.00000  0.00000 -0.06350   1.01591
   H13   H     0.81730  0.00000  0.00000 -0.08870   0.50000
   O14   O     1.00000 -0.27540 -0.10730 -0.09380   1.23699
   O15   O     1.00000 -0.25150 -0.24480 -0.14630   1.15803
   O16   O     1.00000 -0.26040 -0.00300 -0.15320   0.37636
   O17   O     1.00000 -0.48250 -0.23430 -0.13950   0.82642
   O18   O     1.00000 -0.41640 -0.07430 -0.22140   0.55928
   O19   O     1.00000 -0.42880 -0.32640 -0.21680   0.59218
   O20   O     1.00000 -0.19010 -0.09660 -0.22370   0.53822
   O21   O     1.00000 -0.37540 -0.19150 -0.27440   0.69087


data_150316-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508248'
_publcif_datablock.id '{35ea05f9-c57e-4207-9ffc-76dc7d3d8eaa}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90630(100)
_cell_length_b            6.63790(110)
_cell_length_c            6.99830(110)
_cell_angle_alpha         96.24000(1100)
_cell_angle_beta          104.01880(840)
_cell_angle_gamma         88.43310(740)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0600
_pd_proc_ls_prof_wR_expected      5.7200
_refine_ls_goodness_of_fit_all    1.0594

_pd_block_diffractogram_id      150316-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150316-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508249'
_publcif_datablock.id '{d98bb558-1f0e-4c18-aef0-08256b511fa6}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56350(250)
_cell_length_b            9.56350(250)
_cell_length_c            6.76470(290)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.0600
_pd_proc_ls_prof_wR_expected      5.7200
_refine_ls_goodness_of_fit_all    1.0594

_pd_block_diffractogram_id      150316-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150317-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508250'
_publcif_datablock.id '{d48a1376-d7bb-444b-b674-0eb0db7f44f8}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.08 (H O4 P)1.84 (O4 P)12.16'
_chemical_formula_sum             'Ca20.08 H1.84 O56 P14'
_chemical_formula_weight          2136.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47060(190)
_cell_length_b            10.47060(190)
_cell_length_c            37.35980(640)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.4900
_refine_ls_goodness_of_fit_all    1.1494

_pd_block_diffractogram_id      150317-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28710(140) -0.14640(270)  0.16307(28)   1.26700(9400)
   CA2   CA    1.00000 -0.39280(130) -0.19500(220) -0.03560   1.24300(9200)
   CA3   CA    1.00000 -0.28567(98) -0.13150(190)  0.05993(30)   3.46000(26000)
   CA4   CA    0.03830  0.00000  0.00000 -0.08300   2.04000(15000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26872(74)   2.12000(16000)
   P6    P     0.07660  0.00000  0.00000  0.00000   2.96000(61000)
   P7    P     0.92340  0.00000  0.00000 -0.02050   2.96000(61000)
   P8    P     1.00000 -0.31830 -0.14980 -0.13470   0.40136
   P9    P     1.00000 -0.35280 -0.18210 -0.23580   0.26319
   O10   O     1.00000  0.00870 -0.14580 -0.01020   1.04618
   O11   O     0.07660  0.00000  0.00000  0.04010   1.01591
   O12   O     0.92340  0.00000  0.00000 -0.06060   1.01591
   H13   H     0.92340  0.00000  0.00000 -0.08580   0.50000
   O14   O     1.00000 -0.28210 -0.11590 -0.09470   1.23699
   O15   O     1.00000 -0.25550 -0.24480 -0.14870   1.15803
   O16   O     1.00000 -0.25990  0.00030 -0.15280   0.37636
   O17   O     1.00000 -0.48520 -0.23180 -0.14170   0.82642
   O18   O     1.00000 -0.41270 -0.08140 -0.22290   0.55928
   O19   O     1.00000 -0.42910 -0.33550 -0.21860   0.59218
   O20   O     1.00000 -0.18850 -0.10750 -0.22530   0.53822
   O21   O     1.00000 -0.37340 -0.19910 -0.27610   0.69087


data_150317-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508251'
_publcif_datablock.id '{e136732c-087d-4a6c-bc27-5656a614f1ea}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.91670(330)
_cell_length_b            6.69110(340)
_cell_length_c            6.95510(330)
_cell_angle_alpha         95.40600(6100)
_cell_angle_beta          104.68700(4800)
_cell_angle_gamma         88.20000(4100)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.4900
_refine_ls_goodness_of_fit_all    1.1494

_pd_block_diffractogram_id      150317-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150317-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508252'
_publcif_datablock.id '{8825c3bf-37d7-434e-b1da-c6b8b39dfa58}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.69400(0)
_cell_length_b            9.69400(0)
_cell_length_c            6.83900(2000)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.4900
_refine_ls_goodness_of_fit_all    1.1494

_pd_block_diffractogram_id      150317-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150317-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508253'
_publcif_datablock.id '{3bfcca20-f523-4eda-ad7c-aca59eb9e3eb}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.23 (H O4 P)1.54 (O4 P)12.46'
_chemical_formula_sum             'Ca20.23 H1.54 O56 P14'
_chemical_formula_weight          2142.0

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47260(150)
_cell_length_b            10.47260(150)
_cell_length_c            37.37860(520)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6300
_pd_proc_ls_prof_wR_expected      6.2300
_refine_ls_goodness_of_fit_all    1.0642

_pd_block_diffractogram_id      150317-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28390(120) -0.14980(240)  0.16426(79)   0.34346
   CA2   CA    1.00000 -0.38600(140) -0.18660(320) -0.03559(73)   0.33688
   CA3   CA    1.00000 -0.28710(81) -0.14930(210)  0.06059(70)   0.93696
   CA4   CA    0.11630  0.00000  0.00000 -0.08300   0.55270
   CA5   CA    1.00000  0.00000  0.00000 -0.27000   0.57507
   P6    P     0.23260  0.00000  0.00000  0.00000   1.35000(73000)
   P7    P     0.76740  0.00000  0.00000 -0.02290   1.35000(73000)
   P8    P     1.00000 -0.31270 -0.14780 -0.13370   0.63000(23000)
   P9    P     1.00000 -0.35230 -0.16880 -0.23460   0.41000(15000)
   O10   O     1.00000  0.01320 -0.12980 -0.01140   1.04618
   O11   O     0.23260  0.00000  0.00000  0.04010   1.01591
   O12   O     0.76740  0.00000  0.00000 -0.06300   1.01591
   H13   H     0.76740  0.00000  0.00000 -0.08820   0.50000
   O14   O     1.00000 -0.27510 -0.11030 -0.09390   1.23699
   O15   O     1.00000 -0.24860 -0.24230 -0.14720   1.15803
   O16   O     1.00000 -0.25690  0.00030 -0.15260   0.37636
   O17   O     1.00000 -0.47990 -0.23240 -0.14030   0.82642
   O18   O     1.00000 -0.41210 -0.06870 -0.22120   0.55928
   O19   O     1.00000 -0.43000 -0.32370 -0.21830   0.59218
   O20   O     1.00000 -0.18860 -0.09580 -0.22370   0.53822
   O21   O     1.00000 -0.37110 -0.18190 -0.27500   0.69087


data_150317-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508254'
_publcif_datablock.id '{81d9cbce-c01e-4947-8d09-784195363c31}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.86840(260)
_cell_length_b            6.65680(280)
_cell_length_c            7.06750(280)
_cell_angle_alpha         95.42900(4600)
_cell_angle_beta          104.56500(4100)
_cell_angle_gamma         87.92900(3300)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6300
_pd_proc_ls_prof_wR_expected      6.2300
_refine_ls_goodness_of_fit_all    1.0642

_pd_block_diffractogram_id      150317-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150317-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508255'
_publcif_datablock.id '{116c634b-72d3-4445-a631-bc7ad9e51caf}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.57110(270)
_cell_length_b            9.57110(270)
_cell_length_c            6.84030(250)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6300
_pd_proc_ls_prof_wR_expected      6.2300
_refine_ls_goodness_of_fit_all    1.0642

_pd_block_diffractogram_id      150317-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150318-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508256'
_publcif_datablock.id '{4700081c-64bb-4dcf-a7c4-ac7ecb735216}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.17 (H O4 P)1.66 (O4 P)12.34'
_chemical_formula_sum             'Ca20.17 H1.66 O56 P14'
_chemical_formula_weight          2139.6

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46790(310)
_cell_length_b            10.46790(310)
_cell_length_c            37.34400(1100)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7600
_pd_proc_ls_prof_wR_expected      5.4200
_refine_ls_goodness_of_fit_all    1.0627

_pd_block_diffractogram_id      150318-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28280(250) -0.14100(580)  0.16600(320)   1.37385
   CA2   CA    1.00000 -0.38490(260) -0.18660(430) -0.03510(330)   1.34753
   CA3   CA    1.00000 -0.28610(170) -0.13920(440)  0.06260(320)   3.74782
   CA4   CA    0.08490  0.00000  0.00000 -0.08900(720)   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26580(360)   2.30028
   P6    P     0.16980  0.00000  0.00000  0.00000   2.00000(110000)
   P7    P     0.83020  0.00000  0.00000 -0.02040   2.00000(110000)
   P8    P     1.00000 -0.31750 -0.15100 -0.13170   1.60546
   P9    P     1.00000 -0.35720 -0.18070 -0.23320   1.05276
   O10   O     1.00000  0.01700 -0.12910 -0.01020   1.04618
   O11   O     0.16980  0.00000  0.00000  0.04010   1.01591
   O12   O     0.83020  0.00000  0.00000 -0.06050   1.01591
   H13   H     0.83020  0.00000  0.00000 -0.08580   0.50000
   O14   O     1.00000 -0.27720 -0.11020 -0.09210   1.23699
   O15   O     1.00000 -0.25830 -0.25050 -0.14470   1.15803
   O16   O     1.00000 -0.25870 -0.00410 -0.15150   0.37636
   O17   O     1.00000 -0.48510 -0.23200 -0.13790   0.82642
   O18   O     1.00000 -0.42000 -0.08370 -0.21930   0.55928
   O19   O     1.00000 -0.43380 -0.33710 -0.21770   0.59218
   O20   O     1.00000 -0.19390 -0.10650 -0.22190   0.53822
   O21   O     1.00000 -0.37410 -0.19050 -0.27370   0.69087


data_150318-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508257'
_publcif_datablock.id '{c227b399-24ac-4768-a659-3f2a24358aca}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90440(200)
_cell_length_b            6.63680(200)
_cell_length_c            6.99480(200)
_cell_angle_alpha         96.24750(500)
_cell_angle_beta          104.00960(430)
_cell_angle_gamma         88.45130(460)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7600
_pd_proc_ls_prof_wR_expected      5.4200
_refine_ls_goodness_of_fit_all    1.0627

_pd_block_diffractogram_id      150318-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150318-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508258'
_publcif_datablock.id '{5808ad6d-4ecc-4303-918c-aa25d5a3e61c}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56700(2100)
_cell_length_b            9.56700(2100)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7600
_pd_proc_ls_prof_wR_expected      5.4200
_refine_ls_goodness_of_fit_all    1.0627

_pd_block_diffractogram_id      150318-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150323-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508259'
_publcif_datablock.id '{46275d59-2e7b-49b0-a059-753c8576fc67}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.20 (H O4 P)1.60 (O4 P)12.40'
_chemical_formula_sum             'Ca20.20 H1.60 O56 P14'
_chemical_formula_weight          2140.9

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46350(250)
_cell_length_b            10.46350(250)
_cell_length_c            37.37170(870)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.9500
_pd_proc_ls_prof_wR_expected      6.3100
_refine_ls_goodness_of_fit_all    1.1014

_pd_block_diffractogram_id      150323-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28510(150) -0.14550(310)  0.16660(210)   0.63900(9600)
   CA2   CA    1.00000 -0.38640(150) -0.19020(340) -0.03340(210)   0.62700(9400)
   CA3   CA 1.00000 -0.28850(110) -0.13460(240) 0.06300(210) 1.74000(26000)
   CA4   CA    0.10130  0.00000  0.00000 -0.08300   1.03000(15000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26780(220)   1.07000(16000)
   P6    P     0.20270  0.00000  0.00000  0.00000   2.21000(84000)
   P7    P     0.79730  0.00000  0.00000 -0.01900   2.21000(84000)
   P8    P     1.00000 -0.31280 -0.15360 -0.13190   0.86000(26000)
   P9    P     1.00000 -0.35140 -0.17340 -0.23300   0.56000(17000)
   O10   O     1.00000  0.00760 -0.13550 -0.00950   1.04618
   O11   O     0.20270  0.00000  0.00000  0.04010   1.01591
   O12   O     0.79730  0.00000  0.00000 -0.05910   1.01591
   H13   H     0.79730  0.00000  0.00000 -0.08430   0.50000
   O14   O     1.00000 -0.27450 -0.11580 -0.09220   1.23699
   O15   O     1.00000 -0.25130 -0.25050 -0.14540   1.15803
   O16   O     1.00000 -0.25490 -0.00530 -0.15100   0.37636
   O17   O     1.00000 -0.48030 -0.23580 -0.13850   0.82642
   O18   O     1.00000 -0.41400 -0.07490 -0.22010   0.55928
   O19   O     1.00000 -0.42590 -0.32720 -0.21600   0.59218
   O20   O     1.00000 -0.18710 -0.09660 -0.22240   0.53822
   O21   O     1.00000 -0.37160 -0.18990 -0.27330   0.69087


data_150323-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508260'
_publcif_datablock.id '{0dde14bb-0c7b-43b7-ae34-4f4c1311dd9c}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.85190(350)
_cell_length_b            6.68590(370)
_cell_length_c            7.04910(350)
_cell_angle_alpha         95.53400(6000)
_cell_angle_beta          104.86000(0)
_cell_angle_gamma         89.06400(4300)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.9500
_pd_proc_ls_prof_wR_expected      6.3100
_refine_ls_goodness_of_fit_all    1.1014

_pd_block_diffractogram_id      150323-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150323-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508261'
_publcif_datablock.id '{dfa8d435-179b-414f-8c16-e4aebb47caa1}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.50200(0)
_cell_length_b            9.50200(0)
_cell_length_c            6.78920(860)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.9500
_pd_proc_ls_prof_wR_expected      6.3100
_refine_ls_goodness_of_fit_all    1.1014

_pd_block_diffractogram_id      150323-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150324-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508262'
_publcif_datablock.id '{ef711883-49ea-49c3-b7ce-3d58a5df0c81}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.17 (H O4 P)1.66 (O4 P)12.34'
_chemical_formula_sum             'Ca20.17 H1.66 O56 P14'
_chemical_formula_weight          2139.5

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46770(220)
_cell_length_b            10.46770(220)
_cell_length_c            37.37880(770)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.4700
_pd_proc_ls_prof_wR_expected      6.0200
_refine_ls_goodness_of_fit_all    1.0748

_pd_block_diffractogram_id      150324-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28780(130) -0.14620(240)  0.16720(230)   0.79200(8600)
   CA2   CA    1.00000 -0.38860(130) -0.19350(310) -0.03260(230)   0.77700(8400)
   CA3   CA    1.00000 -0.28706(96) -0.13430(220)  0.06390(230)   2.16000(23000)
   CA4   CA    0.08290  0.00000  0.00000 -0.09070(490)   1.28000(14000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26680(230)   1.33000(14000)
   P6    P     0.16580  0.00000  0.00000  0.00000   3.15000(74000)
   P7    P     0.83420  0.00000  0.00000 -0.01840   3.15000(74000)
   P8    P     1.00000 -0.31300 -0.15580 -0.13080   1.04000(23000)
   P9    P     1.00000 -0.35210 -0.17580 -0.23180   0.68000(15000)
   O10   O     1.00000  0.00980 -0.13630 -0.00920   1.04618
   O11   O     0.16580  0.00000  0.00000  0.04010   1.01591
   O12   O     0.83420  0.00000  0.00000 -0.05850   1.01591
   H13   H     0.83420  0.00000  0.00000 -0.08370   0.50000
   O14   O     1.00000 -0.27710 -0.12280 -0.09080   1.23699
   O15   O     1.00000 -0.25050 -0.25080 -0.14500   1.15803
   O16   O     1.00000 -0.25410 -0.00530 -0.14880   0.37636
   O17   O     1.00000 -0.48000 -0.23740 -0.13790   0.82642
   O18   O     1.00000 -0.41370 -0.07620 -0.21910   0.55928
   O19   O     1.00000 -0.42690 -0.32880 -0.21450   0.59218
   O20   O     1.00000 -0.18770 -0.09930 -0.22140   0.53822
   O21   O     1.00000 -0.37310 -0.19380 -0.27210   0.69087


data_150324-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508263'
_publcif_datablock.id '{5071cabe-b193-4930-834f-e1654a7a2598}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.89850(250)
_cell_length_b            6.68140(260)
_cell_length_c            7.04610(260)
_cell_angle_alpha         95.40800(3900)
_cell_angle_beta          104.85900(3400)
_cell_angle_gamma         88.22200(2700)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.4700
_pd_proc_ls_prof_wR_expected      6.0200
_refine_ls_goodness_of_fit_all    1.0748

_pd_block_diffractogram_id      150324-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150324-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508264'
_publcif_datablock.id '{f0a58584-af8f-43b0-9d6b-6b6e206c3aa3}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56580(420)
_cell_length_b            9.56580(420)
_cell_length_c            6.83610(410)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.4700
_pd_proc_ls_prof_wR_expected      6.0200
_refine_ls_goodness_of_fit_all    1.0748

_pd_block_diffractogram_id      150324-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150325-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508265'
_publcif_datablock.id '{90b79220-a9ec-4f34-86d2-a45364750897}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.23 (H O4 P)1.54 (O4 P)12.46'
_chemical_formula_sum             'Ca20.23 H1.54 O56 P14'
_chemical_formula_weight          2142

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47900(200)
_cell_length_b            10.47900(200)
_cell_length_c            37.37450(700)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.8900
_pd_proc_ls_prof_wR_expected      5.5600
_refine_ls_goodness_of_fit_all    1.0594

_pd_block_diffractogram_id      150325-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28490(140) -0.14300(300)  0.16405(30)   1.37385
   CA2   CA    1.00000 -0.38810(150) -0.19040(240) -0.03560   1.34753
   CA3   CA    1.00000 -0.28660(100) -0.13680(240)  0.06064(33)   3.74782
   CA4   CA    0.11610  0.00000  0.00000 -0.08300   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26870(100)   2.30028
   P6    P     0.23230  0.00000  0.00000  0.00000   1.13000(75000)
   P7    P     0.76770  0.00000  0.00000 -0.02270   1.13000(75000)
   P8    P     1.00000 -0.31670 -0.15380 -0.13380   1.48000(24000)
   P9    P     1.00000 -0.35480 -0.18300 -0.23480   0.97000(15000)
   O10   O     1.00000  0.02070 -0.12640 -0.01140   1.04618
   O11   O     0.23230  0.00000  0.00000  0.04010   1.01591
   O12   O     0.76770  0.00000  0.00000 -0.06280   1.01591
   H13   H     0.76770  0.00000  0.00000 -0.08800   0.50000
   O14   O     1.00000 -0.27630 -0.11260 -0.09430   1.23699
   O15   O     1.00000 -0.25720 -0.25290 -0.14680   1.15803
   O16   O     1.00000 -0.25840 -0.00720 -0.15360   0.37636
   O17   O     1.00000 -0.48410 -0.23520 -0.13990   0.82642
   O18   O     1.00000 -0.41830 -0.08540 -0.22190   0.55928
   O19   O     1.00000 -0.42820 -0.33640 -0.21780   0.59218
   O20   O     1.00000 -0.19070 -0.10520 -0.22420   0.53822
   O21   O     1.00000 -0.37480 -0.19960 -0.27520   0.69087


data_150325-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508266'
_publcif_datablock.id '{ee635738-dc69-47b4-bd78-9aa53318eddf}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90920(130)
_cell_length_b            6.64030(130)
_cell_length_c            6.99970(140)
_cell_angle_alpha         96.26940(550)
_cell_angle_beta          104.00100(480)
_cell_angle_gamma         88.45270(470)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.8900
_pd_proc_ls_prof_wR_expected      5.5600
_refine_ls_goodness_of_fit_all    1.0594

_pd_block_diffractogram_id      150325-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150325-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508267'
_publcif_datablock.id '{8d3355fa-8950-4ef4-a85c-d90334f27e20}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.68090(390)
_cell_length_b            9.68090(390)
_cell_length_c            6.74820(420)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.8900
_pd_proc_ls_prof_wR_expected      5.5600
_refine_ls_goodness_of_fit_all    1.0594

_pd_block_diffractogram_id      150325-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150508-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508268'
_publcif_datablock.id '{f17737b1-6397-4c83-8268-91a82b5b2657}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.18 (H O4 P)1.64 (O4 P)12.36'
_chemical_formula_sum             'Ca20.18 H1.64 O56 P14'
_chemical_formula_weight          2140.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47250(160)
_cell_length_b            10.47250(160)
_cell_length_c            37.35470(550)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.1100
_pd_proc_ls_prof_wR_expected      6.8900
_refine_ls_goodness_of_fit_all    1.0319

_pd_block_diffractogram_id      150508-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28630(110) -0.14210(230)  0.16424(24)   1.35700(7700)
   CA2   CA    1.00000 -0.38970(110) -0.19290(190) -0.03560   1.33100(7500)
   CA3   CA    1.00000 -0.28763(81) -0.13540(160)  0.06100(29)   3.70000(21000)
   CA4   CA    0.09080  0.00000  0.00000 -0.08300   2.18000(12000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26885(79)   2.27000(13000)
   P6    P     0.18160  0.00000  0.00000  0.00000   2.19000(60000)
   P7    P     0.81840  0.00000  0.00000 -0.02250   2.19000(60000)
   P8    P     1.00000 -0.31620 -0.14990 -0.13380   1.47000(19000)
   P9    P     1.00000 -0.35430 -0.18110 -0.23420   0.97000(12000)
   O10   O     1.00000  0.01190 -0.13120 -0.01130   1.04618
   O11   O     0.18160  0.00000  0.00000  0.04010   1.01591
   O12   O     0.81840  0.00000  0.00000 -0.06260   1.01591
   H13   H     0.81840  0.00000  0.00000 -0.08780   0.50000
   O14   O     1.00000 -0.27810 -0.11220 -0.09400   1.23699
   O15   O     1.00000 -0.25370 -0.24590 -0.14730   1.15803
   O16   O     1.00000 -0.25910 -0.00170 -0.15280   0.37636
   O17   O     1.00000 -0.48340 -0.23300 -0.14040   0.82642
   O18   O     1.00000 -0.41680 -0.08170 -0.22210   0.55928
   O19   O     1.00000 -0.42690 -0.33250 -0.21610   0.59218
   O20   O     1.00000 -0.18940 -0.10230 -0.22430   0.53822
   O21   O     1.00000 -0.37700 -0.20290 -0.27450   0.69087


data_150508-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508269'
_publcif_datablock.id '{cbd8df4e-2e69-4b3a-9610-845d4976573a}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90360(120)
_cell_length_b            6.63520(130)
_cell_length_c            6.99790(150)
_cell_angle_alpha         96.26900(1800)
_cell_angle_beta          103.99900(1200)
_cell_angle_gamma         88.43200(1000)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.1100
_pd_proc_ls_prof_wR_expected      6.8900
_refine_ls_goodness_of_fit_all    1.0319

_pd_block_diffractogram_id      150508-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150508-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508270'
_publcif_datablock.id '{5f739981-ea2b-4d99-a98d-f159af6e6bed}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56650(370)
_cell_length_b            9.56650(370)
_cell_length_c            6.78760(360)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.1100
_pd_proc_ls_prof_wR_expected      6.8900
_refine_ls_goodness_of_fit_all    1.0319

_pd_block_diffractogram_id      150508-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150511-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508271'
_publcif_datablock.id '{d06dd86c-ec90-43b7-907a-74aba79c83df}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca19.85 Mg0.38 (H O4 P)1.54 (O4 P)12.46'
_chemical_formula_sum             'Ca19.85 H1.54 Mg0.38 O56 P14'
_chemical_formula_weight          2135.9

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.44740(310)
_cell_length_b            10.44740(310)
_cell_length_c            37.33300(1100)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.8100
_pd_proc_ls_prof_wR_expected      6.0400
_refine_ls_goodness_of_fit_all    1.1275

_pd_block_diffractogram_id      150511-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28530(120) -0.14760(220)  0.16421(30)   0.34346
   CA2   CA    1.00000 -0.38890(120) -0.19730(300) -0.03560   0.33688
   CA3   CA    1.00000 -0.28626(92) -0.12800(140)  0.06090(29)   0.93696
   CA4   CA    0.11400  0.00000  0.00000 -0.08300   0.55270
   CA5   CA    0.81210  0.00000  0.00000 -0.27000   0.57507
   MG5   MG    0.18790  0.00000  0.00000 -0.27000   0.57507
   P6    P     0.22810  0.00000  0.00000  0.00000   0.95000(78000)
   P7    P     0.77190  0.00000  0.00000 -0.02340   0.95000(78000)
   P8    P     1.00000 -0.31210 -0.15350 -0.13370   0.51000(25000)
   P9    P     1.00000 -0.35110 -0.17420 -0.23410   0.33000(16000)
   O10   O     1.00000  0.01750 -0.12760 -0.01170   1.04618
   O11   O     0.22810  0.00000  0.00000  0.04010   1.01591
   O12   O     0.77190  0.00000  0.00000 -0.06350   1.01591
   H13   H     0.77190  0.00000  0.00000 -0.08870   0.50000
   O14   O     1.00000 -0.27550 -0.11650 -0.09380   1.23699
   O15   O     1.00000 -0.24540 -0.24570 -0.14740   1.15803
   O16   O     1.00000 -0.25810 -0.00480 -0.15240   0.37636
   O17   O     1.00000 -0.47960 -0.24030 -0.14050   0.82642
   O18   O     1.00000 -0.41220 -0.07350 -0.22160   0.55928
   O19   O     1.00000 -0.42580 -0.32670 -0.21630   0.59218
   O20   O     1.00000 -0.18610 -0.09730 -0.22390   0.53822
   O21   O     1.00000 -0.37300 -0.19390 -0.27440   0.69087


data_150511-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508272'
_publcif_datablock.id '{4d5935d1-8771-4374-a1dc-6dac7bb45cdf}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.86810(280)
_cell_length_b            6.63790(290)
_cell_length_c            7.05360(290)
_cell_angle_alpha         95.95700(4000)
_cell_angle_beta          104.86000(0)
_cell_angle_gamma         88.05400(2700)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.8100
_pd_proc_ls_prof_wR_expected      6.0400
_refine_ls_goodness_of_fit_all    1.1275

_pd_block_diffractogram_id      150511-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150511-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508273'
_publcif_datablock.id '{9242cdcf-8021-4209-aabf-5c5355aaee2e}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.54300(2000)
_cell_length_b            9.54300(2000)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.8100
_pd_proc_ls_prof_wR_expected      6.0400
_refine_ls_goodness_of_fit_all    1.1275

_pd_block_diffractogram_id      150511-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150512-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508274'
_publcif_datablock.id '{7d6424aa-18a1-4edd-9253-67ad532d2dd5}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.09 Mg0.09 (H O4 P)1.64 (O4 P)12.36'
_chemical_formula_sum             'Ca20.09 H1.64 Mg0.09 O56 P14'
_chemical_formula_weight          2137.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46340(180)
_cell_length_b            10.46340(180)
_cell_length_c            37.36700(640)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.7700
_refine_ls_goodness_of_fit_all    1.0936

_pd_block_diffractogram_id      150512-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28370(130) -0.14840(180)  0.16451(26)   0.69900(8200)
   CA2   CA    1.00000 -0.38760(150) -0.18350(230) -0.03560   0.68500(8100)
   CA3   CA    1.00000 -0.28642(81) -0.15290(180)  0.06066(27)   1.91000(22000)
   CA4   CA    0.09160  0.00000  0.00000 -0.08320(340)   1.12000(13000)
   CA5   CA    0.95400  0.00000  0.00000 -0.26885(70)   1.17000(14000)
   MG5   MG    0.04600  0.00000  0.00000 -0.26885(70)   1.17000(14000)
   P6    P     0.18320  0.00000  0.00000  0.00000   3.20000(65000)
   P7    P     0.81680  0.00000  0.00000 -0.02130   3.20000(65000)
   P8    P     1.00000 -0.31330 -0.14890 -0.13320   1.33000(21000)
   P9    P     1.00000 -0.35340 -0.16640 -0.23430   0.87000(14000)
   O10   O     1.00000  0.01740 -0.13140 -0.01060   1.04618
   O11   O     0.18320  0.00000  0.00000  0.04010   1.01591
   O12   O     0.81680  0.00000  0.00000 -0.06140   1.01591
   H13   H     0.81680  0.00000  0.00000 -0.08660   0.50000
   O14   O     1.00000 -0.27410 -0.10880 -0.09350   1.23699
   O15   O     1.00000 -0.25090 -0.24540 -0.14630   1.15803
   O16   O     1.00000 -0.25700 -0.00170 -0.15260   0.37636
   O17   O     1.00000 -0.48090 -0.23270 -0.13940   0.82642
   O18   O     1.00000 -0.40750 -0.06180 -0.22060   0.55928
   O19   O     1.00000 -0.43650 -0.32190 -0.21830   0.59218
   O20   O     1.00000 -0.19020 -0.09950 -0.22340   0.53822
   O21   O     1.00000 -0.37190 -0.17750 -0.27470   0.69087


data_150512-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508275'
_publcif_datablock.id '{07788208-f7a3-46da-b32f-4f34d88ac412}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.88870(230)
_cell_length_b            6.60050(250)
_cell_length_c            7.05910(230)
_cell_angle_alpha         95.38000(0)
_cell_angle_beta          104.64900(3200)
_cell_angle_gamma         88.09900(2600)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.7700
_refine_ls_goodness_of_fit_all    1.0936

_pd_block_diffractogram_id      150512-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150512-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508276'
_publcif_datablock.id '{a2a0db93-4fde-4cb2-9678-896ca64f2f7c}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55470(350)
_cell_length_b            9.55470(350)
_cell_length_c            6.83390(330)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3100
_pd_proc_ls_prof_wR_expected      5.7700
_refine_ls_goodness_of_fit_all    1.0936

_pd_block_diffractogram_id      150512-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150512-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508277'
_publcif_datablock.id '{0d3beaf4-9a60-4292-9153-b12f05ce8053}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.25 (H O4 P)1.50 (O4 P)12.50'
_chemical_formula_sum             'Ca20.25 H1.50 O56 P14'
_chemical_formula_weight          2142.8

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47630(140)
_cell_length_b            10.47630(140)
_cell_length_c            37.38780(510)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6900
_pd_proc_ls_prof_wR_expected      6.0800
_refine_ls_goodness_of_fit_all    1.1003

_pd_block_diffractogram_id      150512-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28260(120) -0.14820(180)  0.16670(160)   0.34346
   CA2   CA    1.00000 -0.38510(130) -0.18610(300) -0.03320(160)   0.33688
   CA3   CA    1.00000 -0.28637(75) -0.15250(170)  0.06350(160)   0.93696
   CA4   CA    0.12650  0.00000  0.00000 -0.08300   0.55270
   CA5   CA    1.00000  0.00000  0.00000 -0.26680(160)   0.57507
   P6    P     0.25310  0.00000  0.00000  0.00000   1.32000(69000)
   P7    P     0.74690  0.00000  0.00000 -0.02010   1.32000(69000)
   P8    P     1.00000 -0.31200 -0.14800 -0.13110   0.66000(22000)
   P9    P     1.00000 -0.35220 -0.16810 -0.23180   0.43000(14000)
   O10   O     1.00000  0.00950 -0.13380 -0.01010   1.04618
   O11   O     0.25310  0.00000  0.00000  0.04010   1.01591
   O12   O     0.74690  0.00000  0.00000 -0.06020   1.01591
   H13   H     0.74690  0.00000  0.00000 -0.08540   0.50000
   O14   O     1.00000 -0.27470 -0.11120 -0.09130   1.23699
   O15   O     1.00000 -0.24840 -0.24270 -0.14470   1.15803
   O16   O     1.00000 -0.25560  0.00050 -0.14990   0.37636
   O17   O     1.00000 -0.47910 -0.23180 -0.13780   0.82642
   O18   O     1.00000 -0.41270 -0.06860 -0.21840   0.55928
   O19   O     1.00000 -0.42940 -0.32290 -0.21550   0.59218
   O20   O     1.00000 -0.18860 -0.09450 -0.22090   0.53822
   O21   O     1.00000 -0.37100 -0.18120 -0.27220   0.69087


data_150512-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508278'
_publcif_datablock.id '{d4f8eb79-d089-4625-8ef0-35e5ab3cfd03}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.91130(160)
_cell_length_b            6.64200(160)
_cell_length_c            7.04600(160)
_cell_angle_alpha         96.15700(2300)
_cell_angle_beta          104.48300(2000)
_cell_angle_gamma         88.18800(1600)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6900
_pd_proc_ls_prof_wR_expected      6.0800
_refine_ls_goodness_of_fit_all    1.1003

_pd_block_diffractogram_id      150512-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150512-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508279'
_publcif_datablock.id '{06c21069-79f4-4443-9afb-974c376bd98c}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.57420(330)
_cell_length_b            9.57420(330)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6900
_pd_proc_ls_prof_wR_expected      6.0800
_refine_ls_goodness_of_fit_all    1.1003

_pd_block_diffractogram_id      150512-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150528-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508280'
_publcif_datablock.id '{4484b74b-cdde-45bc-81fc-60bfe4821250}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.22 (H O4 P)1.56 (O4 P)12.44'
_chemical_formula_sum             'Ca20.22 H1.56 O56 P14'
_chemical_formula_weight          2141.4

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47320(140)
_cell_length_b            10.47320(140)
_cell_length_c            37.38710(490)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1300
_pd_proc_ls_prof_wR_expected      5.8100
_refine_ls_goodness_of_fit_all    1.0551

_pd_block_diffractogram_id      150528-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28560(110) -0.14650(240)  0.16430(69)   0.75200(7400)
   CA2   CA    1.00000 -0.38840(100) -0.19450(210) -0.03536(64)   0.73700(7200)
   CA3   CA    1.00000 -0.28827(80) -0.13250(150)  0.06075(61)   2.05000(20000)
   CA4   CA    0.10810  0.00000  0.00000 -0.08300   1.21000(12000)
   CA5   CA    1.00000  0.00000  0.00000 -0.27000   1.26000(12000)
   P6    P     0.21620  0.00000  0.00000  0.00000   1.77000(59000)
   P7    P     0.78380  0.00000  0.00000 -0.02220   1.77000(59000)
   P8    P     1.00000 -0.31240 -0.15090 -0.13400   1.08000(19000)
   P9    P     1.00000 -0.35150 -0.16930 -0.23500   0.71000(12000)
   O10   O     1.00000  0.01240 -0.13390 -0.01110   1.04618
   O11   O     0.21620  0.00000  0.00000  0.04010   1.01591
   O12   O     0.78380  0.00000  0.00000 -0.06230   1.01591
   H13   H     0.78380  0.00000  0.00000 -0.08750   0.50000
   O14   O     1.00000 -0.27520 -0.11400 -0.09410   1.23699
   O15   O     1.00000 -0.24780 -0.24480 -0.14760   1.15803
   O16   O     1.00000 -0.25680 -0.00240 -0.15270   0.37636
   O17   O     1.00000 -0.47950 -0.23560 -0.14070   0.82642
   O18   O     1.00000 -0.40880 -0.06590 -0.22250   0.55928
   O19   O     1.00000 -0.42930 -0.32160 -0.21740   0.59218
   O20   O     1.00000 -0.18710 -0.09630 -0.22480   0.53822
   O21   O     1.00000 -0.37350 -0.18840 -0.27530   0.69087


data_150528-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508281'
_publcif_datablock.id '{f4eeed24-9e1b-428e-9deb-44712fa37081}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.89160(180)
_cell_length_b            6.64200(210)
_cell_length_c            7.05910(200)
_cell_angle_alpha         95.55600(3300)
_cell_angle_beta          104.59900(2800)
_cell_angle_gamma         87.89700(2300)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1300
_pd_proc_ls_prof_wR_expected      5.8100
_refine_ls_goodness_of_fit_all    1.0551

_pd_block_diffractogram_id      150528-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150528-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508282'
_publcif_datablock.id '{96957d50-2d31-4704-9e2b-43c31ac02370}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.69400(0)
_cell_length_b            9.69400(0)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1300
_pd_proc_ls_prof_wR_expected      5.8100
_refine_ls_goodness_of_fit_all    1.0551

_pd_block_diffractogram_id      150528-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150529-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508283'
_publcif_datablock.id '{867f78b1-cf1b-454b-9f09-d4986620f48f}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.21 (H O4 P)1.58 (O4 P)12.42'
_chemical_formula_sum             'Ca20.21 H1.58 O56 P14'
_chemical_formula_weight          2141

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47130(120)
_cell_length_b            10.47130(120)
_cell_length_c            37.37550(410)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3900
_pd_proc_ls_prof_wR_expected      5.8600
_refine_ls_goodness_of_fit_all    1.0904

_pd_block_diffractogram_id      150529-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28362(95) -0.14920(150)  0.16670(130)   0.62700(6300)
   CA2   CA    1.00000 -0.38600(110) -0.18540(210) -0.03330(130)   0.61500(6100)
   CA3   CA    1.00000 -0.28866(65) -0.15240(150)  0.06290(130)   1.71000(17000)
   CA4   CA    0.10300  0.00000  0.00000 -0.08300   1.01000(10000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26710(130)   1.05000(10000)
   P6    P     0.20600  0.00000  0.00000  0.00000   2.31000(51000)
   P7    P     0.79400  0.00000  0.00000 -0.01930   2.31000(51000)
   P8    P     1.00000 -0.31290 -0.14620 -0.13160   1.11000(16000)
   P9    P     1.00000 -0.35210 -0.16540 -0.23250   0.73000(11000)
   O10   O     1.00000  0.00950 -0.13730 -0.00960   1.04618
   O11   O     0.20600  0.00000  0.00000  0.04010   1.01591
   O12   O     0.79400  0.00000  0.00000 -0.05930   1.01591
   H13   H     0.79400  0.00000  0.00000 -0.08450   0.50000
   O14   O     1.00000 -0.27530 -0.10920 -0.09180   1.23699
   O15   O     1.00000 -0.25020 -0.24170 -0.14520   1.15803
   O16   O     1.00000 -0.25580  0.00240 -0.15040   0.37636
   O17   O     1.00000 -0.48020 -0.22930 -0.13830   0.82642
   O18   O     1.00000 -0.40980 -0.06320 -0.21920   0.55928
   O19   O     1.00000 -0.43140 -0.31980 -0.21590   0.59218
   O20   O     1.00000 -0.18840 -0.09410 -0.22170   0.53822
   O21   O     1.00000 -0.37170 -0.17950 -0.27280   0.69087


data_150529-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508284'
_publcif_datablock.id '{a63b4960-2af3-4053-99d6-f3081daccb28}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90680(200)
_cell_length_b            6.64240(230)
_cell_length_c            7.06710(210)
_cell_angle_alpha         95.65800(3700)
_cell_angle_beta          104.86000(0)
_cell_angle_gamma         87.58700(3100)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3900
_pd_proc_ls_prof_wR_expected      5.8600
_refine_ls_goodness_of_fit_all    1.0904

_pd_block_diffractogram_id      150529-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150529-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508285'
_publcif_datablock.id '{183081c1-5e37-4c56-aaf9-9fdae3ee0d03}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55800(1200)
_cell_length_b            9.55800(1200)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.3900
_pd_proc_ls_prof_wR_expected      5.8600
_refine_ls_goodness_of_fit_all    1.0904

_pd_block_diffractogram_id      150529-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150601-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508286'
_publcif_datablock.id '{6bf24072-755a-4911-84df-2f48938842b3}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.10 (H O4 P)1.80 (O4 P)12.20'
_chemical_formula_sum             'Ca20.10 H1.80 O56 P14'
_chemical_formula_weight          2137.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46910(100)
_cell_length_b            10.46910(100)
_cell_length_c            37.36020(360)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.9100
_pd_proc_ls_prof_wR_expected      5.5800
_refine_ls_goodness_of_fit_all    1.0591

_pd_block_diffractogram_id      150601-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28552(85) -0.15090(120)  0.16780(140)   1.37385
   CA2   CA    1.00000 -0.38817(94) -0.18780(190) -0.03250(150)   1.34753
   CA3   CA    1.00000 -0.28739(62) -0.15420(130)  0.06370(140)   3.74782
   CA4   CA    0.05250  0.00000  0.00000 -0.08300   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26640(150)   2.30028
   P6    P     0.10490  0.00000  0.00000  0.00000   2.93000(42000)
   P7    P     0.89510  0.00000  0.00000 -0.01780   2.93000(42000)
   P8    P     1.00000 -0.31600 -0.14730 -0.13090   1.60546
   P9    P     1.00000 -0.35290 -0.16390 -0.23170   1.05276
   O10   O     1.00000  0.01410 -0.13460 -0.00890   1.04618
   O11   O     0.10490  0.00000  0.00000  0.04010   1.01591
   O12   O     0.89510  0.00000  0.00000 -0.05790   1.01591
   H13   H     0.89510  0.00000  0.00000 -0.08310   0.50000
   O14   O     1.00000 -0.27880 -0.11000 -0.09100   1.23699
   O15   O     1.00000 -0.25100 -0.24090 -0.14440   1.15803
   O16   O     1.00000 -0.26090  0.00100 -0.14970   0.37636
   O17   O     1.00000 -0.48320 -0.23260 -0.13750   0.82642
   O18   O     1.00000 -0.40700 -0.05940 -0.21800   0.55928
   O19   O     1.00000 -0.43590 -0.31920 -0.21560   0.59218
   O20   O     1.00000 -0.18980 -0.09700 -0.22070   0.53822
   O21   O     1.00000 -0.37150 -0.17520 -0.27210   0.69087


data_150601-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508287'
_publcif_datablock.id '{25c98c98-2c94-477f-8047-42e36e612bc0}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.86620(150)
_cell_length_b            6.68400(160)
_cell_length_c            7.01550(150)
_cell_angle_alpha         95.44300(2600)
_cell_angle_beta          102.99700(2200)
_cell_angle_gamma         87.86500(1800)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.9100
_pd_proc_ls_prof_wR_expected      5.5800
_refine_ls_goodness_of_fit_all    1.0591

_pd_block_diffractogram_id      150601-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150601-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508288'
_publcif_datablock.id '{65b147d7-4ad2-4547-ba65-2ba9a8476300}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56240(370)
_cell_length_b            9.56240(370)
_cell_length_c            6.77110(420)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.9100
_pd_proc_ls_prof_wR_expected      5.5800
_refine_ls_goodness_of_fit_all    1.0591

_pd_block_diffractogram_id      150601-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150601-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508289'
_publcif_datablock.id '{7cd2f0d8-e6f7-431f-9a7b-664bfa66bef0}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.22 (H O4 P)1.56 (O4 P)12.44'
_chemical_formula_sum             'Ca20.22 H1.56 O56 P14'
_chemical_formula_weight          2141.7

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46610(150)
_cell_length_b            10.46610(150)
_cell_length_c            37.36100(530)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.5400
_pd_proc_ls_prof_wR_expected      5.9800
_refine_ls_goodness_of_fit_all    1.0936

_pd_block_diffractogram_id      150601-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28400(100) -0.15070(140)  0.16710(150)   0.51200(7300)
   CA2   CA    1.00000 -0.38530(120) -0.18490(220) -0.03280(150)   0.50200(7100)
   CA3   CA    1.00000 -0.28690(70) -0.15560(150)  0.06320(150)   1.40000(20000)
   CA4   CA    0.11130  0.00000  0.00000 -0.08300   0.82000(12000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26720(150)   0.86000(12000)
   P6    P     0.22260  0.00000  0.00000  0.00000   2.07000(59000)
   P7    P     0.77740  0.00000  0.00000 -0.01840   2.07000(59000)
   P8    P     1.00000 -0.31290 -0.14810 -0.13100   0.79000(19000)
   P9    P     1.00000 -0.35330 -0.16520 -0.23190   0.52000(13000)
   O10   O     1.00000  0.00900 -0.13840 -0.00920   1.04618
   O11   O     0.22260  0.00000  0.00000  0.04010   1.01591
   O12   O     0.77740  0.00000  0.00000 -0.05850   1.01591
   H13   H     0.77740  0.00000  0.00000 -0.08370   0.50000
   O14   O     1.00000 -0.27390 -0.10780 -0.09140   1.23699
   O15   O     1.00000 -0.24930 -0.24360 -0.14420   1.15803
   O16   O     1.00000 -0.25770 -0.00120 -0.15050   0.37636
   O17   O     1.00000 -0.48040 -0.23310 -0.13730   0.82642
   O18   O     1.00000 -0.41050 -0.06280 -0.21840   0.55928
   O19   O     1.00000 -0.43330 -0.32010 -0.21560   0.59218
   O20   O     1.00000 -0.18970 -0.09470 -0.22100   0.53822
   O21   O     1.00000 -0.37230 -0.17800 -0.27230   0.69087


data_150601-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508290'
_publcif_datablock.id '{aac7688e-3ce9-4ddb-9990-605c713fcfd3}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.89140(250)
_cell_length_b            6.64110(270)
_cell_length_c            7.06220(260)
_cell_angle_alpha         95.38000(0)
_cell_angle_beta          103.71600(3900)
_cell_angle_gamma         88.40400(3000)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.5400
_pd_proc_ls_prof_wR_expected      5.9800
_refine_ls_goodness_of_fit_all    1.0936

_pd_block_diffractogram_id      150601-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150601-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508291'
_publcif_datablock.id '{8e55eefe-5a93-44ef-8c76-b14ec41148e7}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55580(220)
_cell_length_b            9.55580(220)
_cell_length_c            6.76830(220)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.5400
_pd_proc_ls_prof_wR_expected      5.9800
_refine_ls_goodness_of_fit_all    1.0936

_pd_block_diffractogram_id      150601-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150602-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508292'
_publcif_datablock.id '{279df389-a345-45dc-bdb7-2ed057bb7705}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.15 (H O4 P)1.70 (O4 P)12.30'
_chemical_formula_sum             'Ca20.15 H1.70 O56 P14'
_chemical_formula_weight          2139.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46930(170)
_cell_length_b            10.46930(170)
_cell_length_c            37.37160(590)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1200
_pd_proc_ls_prof_wR_expected      5.6400
_refine_ls_goodness_of_fit_all    1.0851

_pd_block_diffractogram_id      150602-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28570(130) -0.14340(290)  0.16730(190)   1.37385
   CA2   CA    1.00000 -0.38640(130) -0.19220(250) -0.03280(200)   1.34753
   CA3   CA    1.00000 -0.28870(97) -0.13600(200)  0.06360(190)   3.74782
   CA4   CA    0.07740  0.00000  0.00000 -0.08300   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26790(210)   2.30028
   P6    P     0.15490  0.00000  0.00000  0.00000   3.24000(66000)
   P7    P     0.84510  0.00000  0.00000 -0.01810   3.24000(66000)
   P8    P     1.00000 -0.31430 -0.15470 -0.13180   1.39000(21000)
   P9    P     1.00000 -0.35270 -0.16720 -0.23240   0.91000(14000)
   O10   O     1.00000  0.00590 -0.13820 -0.00900   1.04618
   O11   O     0.15490  0.00000  0.00000  0.04010   1.01591
   O12   O     0.84510  0.00000  0.00000 -0.05820   1.01591
   H13   H     0.84510  0.00000  0.00000 -0.08340   0.50000
   O14   O     1.00000 -0.27600 -0.11870 -0.09200   1.23699
   O15   O     1.00000 -0.25600 -0.25400 -0.14550   1.15803
   O16   O     1.00000 -0.25290 -0.00540 -0.15050   0.37636
   O17   O     1.00000 -0.48140 -0.23330 -0.13850   0.82642
   O18   O     1.00000 -0.40680 -0.06170 -0.21950   0.55928
   O19   O     1.00000 -0.43430 -0.32080 -0.21540   0.59218
   O20   O     1.00000 -0.18900 -0.09850 -0.22190   0.53822
   O21   O     1.00000 -0.37350 -0.18300 -0.27280   0.69087


data_150602-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508293'
_publcif_datablock.id '{8faac7f9-5fe1-4bee-aa2f-bbb66f7c8639}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.89400(150)
_cell_length_b            6.64110(160)
_cell_length_c            7.02400(160)
_cell_angle_alpha         95.74500(2000)
_cell_angle_beta          103.94500(1700)
_cell_angle_gamma         88.19500(1400)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1200
_pd_proc_ls_prof_wR_expected      5.6400
_refine_ls_goodness_of_fit_all    1.0851

_pd_block_diffractogram_id      150602-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150602-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508294'
_publcif_datablock.id '{c26e7b9a-7f69-45d0-a339-f1097aa476ea}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.52870(690)
_cell_length_b            9.52870(690)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.1200
_pd_proc_ls_prof_wR_expected      5.6400
_refine_ls_goodness_of_fit_all    1.0851

_pd_block_diffractogram_id      150602-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150608-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508295'
_publcif_datablock.id '{4026f6e7-c800-4cfc-a547-fb1d922f2963}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.29 (H O4 P)1.42 (O4 P)12.58'
_chemical_formula_sum             'Ca20.29 H1.42 O56 P14'
_chemical_formula_weight          2144.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47000(160)
_cell_length_b            10.47000(160)
_cell_length_c            37.36960(560)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6200
_pd_proc_ls_prof_wR_expected      7.1400
_refine_ls_goodness_of_fit_all    1.0672

_pd_block_diffractogram_id      150608-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28100(140) -0.14760(260)  0.16409(30)   0.34346
   CA2   CA    1.00000 -0.38550(150) -0.18390(240) -0.03560   0.33688
   CA3   CA    1.00000 -0.28746(88) -0.14440(200)  0.06026(29)   0.93696
   CA4   CA    0.14370  0.00000  0.00000 -0.08300   0.55270
   CA5   CA    1.00000  0.00000  0.00000 -0.26898(74)   0.57507
   P6    P     0.28740  0.00000  0.00000  0.00000   0.83000(74000)
   P7    P     0.71260  0.00000  0.00000 -0.02240   0.83000(74000)
   P8    P     1.00000 -0.31170 -0.14160 -0.13420   0.62000(23000)
   P9    P     1.00000 -0.35210 -0.16540 -0.23470   0.41000(15000)
   O10   O     1.00000  0.00740 -0.13910 -0.01120   1.04618
   O11   O     0.28740  0.00000  0.00000  0.04010   1.01591
   O12   O     0.71260  0.00000  0.00000 -0.06250   1.01591
   H13   H     0.71260  0.00000  0.00000 -0.08770   0.50000
   O14   O     1.00000 -0.27330 -0.10250 -0.09450   1.23699
   O15   O     1.00000 -0.24840 -0.23700 -0.14750   1.15803
   O16   O     1.00000 -0.25590  0.00600 -0.15340   0.37636
   O17   O     1.00000 -0.47910 -0.22590 -0.14060   0.82642
   O18   O     1.00000 -0.40910 -0.06250 -0.22160   0.55928
   O19   O     1.00000 -0.43170 -0.31940 -0.21800   0.59218
   O20   O     1.00000 -0.18830 -0.09430 -0.22410   0.53822
   O21   O     1.00000 -0.37220 -0.18040 -0.27510   0.69087


data_150608-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508296'
_publcif_datablock.id '{a57d567a-3d29-4f85-af74-99cc9299ecc7}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.87760(350)
_cell_length_b            6.62960(380)
_cell_length_c            7.03590(380)
_cell_angle_alpha         95.38000(0)
_cell_angle_beta          104.63600(5600)
_cell_angle_gamma         87.99700(4900)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6200
_pd_proc_ls_prof_wR_expected      7.1400
_refine_ls_goodness_of_fit_all    1.0672

_pd_block_diffractogram_id      150608-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150608-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508297'
_publcif_datablock.id '{192bfd6a-5c2f-4709-92f7-29e136563250}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55900(1100)
_cell_length_b            9.55900(1100)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6200
_pd_proc_ls_prof_wR_expected      7.1400
_refine_ls_goodness_of_fit_all    1.0672

_pd_block_diffractogram_id      150608-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150608-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508298'
_publcif_datablock.id '{9a36f36b-1124-45ec-a465-c5c2d02d6410}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.20 (H O4 P)1.60 (O4 P)12.40'
_chemical_formula_sum             'Ca20.20 H1.60 O56 P14'
_chemical_formula_weight          2140.7

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46950(130)
_cell_length_b            10.46950(130)
_cell_length_c            37.36900(440)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6800
_pd_proc_ls_prof_wR_expected      6.0400
_refine_ls_goodness_of_fit_all    1.1060

_pd_block_diffractogram_id      150608-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28480(120) -0.15010(180)  0.16442(25)   0.61700(7900)
   CA2   CA    1.00000 -0.38820(130) -0.18340(230) -0.03560   0.60500(7800)
   CA3   CA    1.00000 -0.28814(77) -0.15190(170)  0.06065(27)   1.68000(22000)
   CA4   CA    0.09910  0.00000  0.00000 -0.08630(280)   0.99000(13000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26942(69)   1.03000(13000)
   P6    P     0.19820  0.00000  0.00000  0.00000   1.62000(60000)
   P7    P     0.80180  0.00000  0.00000 -0.02200   1.62000(60000)
   P8    P     1.00000 -0.31290 -0.14510 -0.13380   1.01000(20000)
   P9    P     1.00000 -0.35160 -0.16500 -0.23440   0.66000(13000)
   O10   O     1.00000  0.01380 -0.13620 -0.01100   1.04618
   O11   O     0.19820  0.00000  0.00000  0.04010   1.01591
   O12   O     0.80180  0.00000  0.00000 -0.06210   1.01591
   H13   H     0.80180  0.00000  0.00000 -0.08730   0.50000
   O14   O     1.00000 -0.27560 -0.10760 -0.09400   1.23699
   O15   O     1.00000 -0.24800 -0.23880 -0.14730   1.15803
   O16   O     1.00000 -0.25780  0.00320 -0.15260   0.37636
   O17   O     1.00000 -0.48020 -0.23030 -0.14050   0.82642
   O18   O     1.00000 -0.40870 -0.06290 -0.22070   0.55928
   O19   O     1.00000 -0.43240 -0.32060 -0.21860   0.59218
   O20   O     1.00000 -0.18840 -0.09550 -0.22340   0.53822
   O21   O     1.00000 -0.36970 -0.17590 -0.27490   0.69087


data_150608-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508299'
_publcif_datablock.id '{21f6cd7b-945c-4103-84f2-604f02d0bc12}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.84270(200)
_cell_length_b            6.69300(0)
_cell_length_c            7.00760(210)
_cell_angle_alpha         95.38000(0)
_cell_angle_beta          103.09700(2900)
_cell_angle_gamma         87.95100(2300)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6800
_pd_proc_ls_prof_wR_expected      6.0400
_refine_ls_goodness_of_fit_all    1.1060

_pd_block_diffractogram_id      150608-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150608-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508300'
_publcif_datablock.id '{faa3da44-48a3-4fd4-9c29-104762eca5d9}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55800(1600)
_cell_length_b            9.55800(1600)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.6800
_pd_proc_ls_prof_wR_expected      6.0400
_refine_ls_goodness_of_fit_all    1.1060

_pd_block_diffractogram_id      150608-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150609-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508301'
_publcif_datablock.id '{fb3f0d0c-bcf4-4de1-9f7a-bfbe983db15a}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.18 (H O4 P)1.64 (O4 P)12.36'
_chemical_formula_sum             'Ca20.18 H1.64 O56 P14'
_chemical_formula_weight          2139.8

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47290(130)
_cell_length_b            10.47290(130)
_cell_length_c            37.38050(450)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.8100
_pd_proc_ls_prof_wR_expected      5.5000
_refine_ls_goodness_of_fit_all    1.0564

_pd_block_diffractogram_id      150609-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28500(110) -0.14700(210)  0.16550(160)   1.37385
   CA2   CA    1.00000 -0.38820(120) -0.18380(150) -0.03430(160)   1.34753
   CA3   CA    1.00000 -0.28845(73) -0.14300(160)  0.06160(150)   3.74782
   CA4   CA    0.08760  0.00000  0.00000 -0.08660(320)   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26720(170)   2.30028
   P6    P     0.17530  0.00000  0.00000  0.00000   2.90000(55000)
   P7    P     0.82470  0.00000  0.00000 -0.02030   2.90000(55000)
   P8    P     1.00000 -0.31660 -0.14470 -0.13290   1.40000(17000)
   P9    P     1.00000 -0.35330 -0.16600 -0.23350   0.92000(11000)
   O10   O     1.00000  0.00920 -0.13940 -0.01010   1.04618
   O11   O     0.17530  0.00000  0.00000  0.04010   1.01591
   O12   O     0.82470  0.00000  0.00000 -0.06030   1.01591
   H13   H     0.82470  0.00000  0.00000 -0.08550   0.50000
   O14   O     1.00000 -0.27800 -0.10630 -0.09320   1.23699
   O15   O     1.00000 -0.25510 -0.24160 -0.14630   1.15803
   O16   O     1.00000 -0.25880  0.00330 -0.15210   0.37636
   O17   O     1.00000 -0.48390 -0.22700 -0.13940   0.82642
   O18   O     1.00000 -0.41040 -0.06350 -0.22030   0.55928
   O19   O     1.00000 -0.43300 -0.32040 -0.21700   0.59218
   O20   O     1.00000 -0.18970 -0.09530 -0.22280   0.53822
   O21   O     1.00000 -0.37290 -0.18010 -0.27390   0.69087


data_150609-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508302'
_publcif_datablock.id '{6ead7cd1-9705-4dd5-8f7b-7631d8f22a6e}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90700(150)
_cell_length_b            6.64100(150)
_cell_length_c            7.00510(150)
_cell_angle_alpha         96.20500(2300)
_cell_angle_beta          104.03300(2000)
_cell_angle_gamma         88.39500(1600)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.8100
_pd_proc_ls_prof_wR_expected      5.5000
_refine_ls_goodness_of_fit_all    1.0564

_pd_block_diffractogram_id      150609-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150609-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508303'
_publcif_datablock.id '{9286806e-1edf-4858-908b-f62637a8c55b}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55930(660)
_cell_length_b            9.55930(660)
_cell_length_c            6.83270(510)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.8100
_pd_proc_ls_prof_wR_expected      5.5000
_refine_ls_goodness_of_fit_all    1.0564

_pd_block_diffractogram_id      150609-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150610-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508304'
_publcif_datablock.id '{03bf9b49-609d-4a3d-9104-e14851f5d9e5}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.25 (H O4 P)1.50 (O4 P)12.50'
_chemical_formula_sum             'Ca20.25 H1.50 O56 P14'
_chemical_formula_weight          2142.8

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.46830(140)
_cell_length_b            10.46830(140)
_cell_length_c            37.36440(480)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6600
_pd_proc_ls_prof_wR_expected      7.1600
_refine_ls_goodness_of_fit_all    1.0698

_pd_block_diffractogram_id      150610-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28490(110) -0.14560(180)  0.16416(24)   0.86600(7900)
   CA2   CA    1.00000 -0.39020(120) -0.18310(170) -0.03560   0.85000(7800)
   CA3   CA    1.00000 -0.28825(79) -0.14770(150)  0.06040(26)   2.36000(22000)
   CA4   CA    0.12580  0.00000  0.00000 -0.08300   1.39000(13000)
   CA5   CA    1.00000  0.00000  0.00000 -0.26900(67)   1.45000(13000)
   P6    P     0.25150  0.00000  0.00000  0.00000   1.82000(62000)
   P7    P     0.74850  0.00000  0.00000 -0.02220   1.82000(62000)
   P8    P     1.00000 -0.31650 -0.14350 -0.13420   1.48000(18000)
   P9    P     1.00000 -0.35360 -0.16520 -0.23490   0.97000(12000)
   O10   O     1.00000  0.01410 -0.13470 -0.01110   1.04618
   O11   O     0.25150  0.00000  0.00000  0.04010   1.01591
   O12   O     0.74850  0.00000  0.00000 -0.06230   1.01591
   H13   H     0.74850  0.00000  0.00000 -0.08750   0.50000
   O14   O     1.00000 -0.27930 -0.10680 -0.09430   1.23699
   O15   O     1.00000 -0.25260 -0.23790 -0.14780   1.15803
   O16   O     1.00000 -0.26020  0.00530 -0.15290   0.37636
   O17   O     1.00000 -0.48370 -0.22750 -0.14090   0.82642
   O18   O     1.00000 -0.40940 -0.06190 -0.22140   0.55928
   O19   O     1.00000 -0.43500 -0.32030 -0.21870   0.59218
   O20   O     1.00000 -0.19020 -0.09640 -0.22400   0.53822
   O21   O     1.00000 -0.37250 -0.17750 -0.27530   0.69087


data_150610-01-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508305'
_publcif_datablock.id '{32bb5b5e-e0a2-4eec-b2e1-3116a6f0f387}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.90560(140)
_cell_length_b            6.63490(140)
_cell_length_c            7.00090(140)
_cell_angle_alpha         96.22300(1900)
_cell_angle_beta          104.01400(1800)
_cell_angle_gamma         88.40300(1400)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6600
_pd_proc_ls_prof_wR_expected      7.1600
_refine_ls_goodness_of_fit_all    1.0698

_pd_block_diffractogram_id      150610-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150610-01-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508306'
_publcif_datablock.id '{21b53e6f-50d0-43e1-9f80-591e2c5cf35e}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.56860(330)
_cell_length_b            9.56860(330)
_cell_length_c            6.82500(170)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.6600
_pd_proc_ls_prof_wR_expected      7.1600
_refine_ls_goodness_of_fit_all    1.0698

_pd_block_diffractogram_id      150610-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150610-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508307'
_publcif_datablock.id '{efe433e3-8da0-48b8-b61c-8eeecc3eb257}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.14 (H O4 P)1.72 (O4 P)12.28'
_chemical_formula_sum             'Ca20.14 H1.72 O56 P14'
_chemical_formula_weight          2138.6

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.47120(130)
_cell_length_b            10.47120(130)
_cell_length_c            37.37620(450)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.5400
_pd_proc_ls_prof_wR_expected      6.2600
_refine_ls_goodness_of_fit_all    1.0447

_pd_block_diffractogram_id      150610-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28870(100) -0.14780(210)  0.16428(22)   1.37385
   CA2   CA    1.00000 -0.39230(110) -0.18560(150) -0.03560   1.34753
   CA3   CA    1.00000 -0.28883(76) -0.14310(160)  0.06052(26)   3.74782
   CA4   CA    0.07190  0.00000  0.00000 -0.08960(350)   2.21080
   CA5   CA    1.00000  0.00000  0.00000 -0.26904(69)   2.30028
   P6    P     0.14390  0.00000  0.00000  0.00000   3.20000(58000)
   P7    P     0.85610  0.00000  0.00000 -0.02220   3.20000(58000)
   P8    P     1.00000 -0.31690 -0.14440 -0.13410   1.58000(17000)
   P9    P     1.00000 -0.35400 -0.16710 -0.23510   1.03000(11000)
   O10   O     1.00000  0.01570 -0.13150 -0.01110   1.04618
   O11   O     0.14390  0.00000  0.00000  0.04010   1.01591
   O12   O     0.85610  0.00000  0.00000 -0.06230   1.01591
   H13   H     0.85610  0.00000  0.00000 -0.08750   0.50000
   O14   O     1.00000 -0.27870 -0.10690 -0.09440   1.23699
   O15   O     1.00000 -0.25560 -0.24140 -0.14760   1.15803
   O16   O     1.00000 -0.25880  0.00400 -0.15310   0.37636
   O17   O     1.00000 -0.48420 -0.22630 -0.14070   0.82642
   O18   O     1.00000 -0.40920 -0.06290 -0.22190   0.55928
   O19   O     1.00000 -0.43520 -0.32140 -0.21850   0.59218
   O20   O     1.00000 -0.19040 -0.09800 -0.22440   0.53822
   O21   O     1.00000 -0.37390 -0.18130 -0.27540   0.69087


data_150610-02-Dicalciumphosphate
_database_code_depnum_ccdc_archive 'CCDC 1508308'
_publcif_datablock.id '{62c9a832-23ce-4782-b128-e47f81a94f62}'

_chemical_name_systematic         'Dicalciumphosphate'
_chemical_formula_structural      'Ca (H O4 P)'
_chemical_formula_sum             'Ca H O4 P'
_chemical_formula_weight   136.06

_space_group_crystal_system triclinic
_space_group_name_H-M_alt  'P -1'
_space_group_IT_number        2 # new notation
_symmetry_Int_Tables_number   2 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,-z

_cell_length_a            6.91080(240)
_cell_length_b            6.58020(290)
_cell_length_c            7.01530(260)
_cell_angle_alpha         95.83600(4200)
_cell_angle_beta          104.22900(3700)
_cell_angle_gamma         87.69500(3400)

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.5400
_pd_proc_ls_prof_wR_expected      6.2600
_refine_ls_goodness_of_fit_all    1.0447

_pd_block_diffractogram_id      150610-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   P1    P     1.00000  0.20800  0.37900  0.72140   0.55447
   P2    P     1.00000  0.29580  0.94250  0.20820   0.77832
   CA3   CA    1.00000  0.29480  0.43390  0.27250   1.04887
   CA4   CA    1.00000  0.17560  0.83740  0.66530   0.97592
   O5    O     1.00000  0.32260  0.33250  0.93800   0.98730
   O6    O     1.00000  0.35180  0.49240  0.63320   0.82712
   O7    O     1.00000  0.28740  0.78960  0.35140   1.58010
   O8    O     1.00000  0.03980  0.52370  0.74590   0.94974
   O9    O     1.00000  0.33290  0.83630  0.01550   1.21795
   O10   O     1.00000  0.09950  0.06600  0.16390   1.07857
   O11   O     1.00000  0.45920  0.10240  0.30190   1.46450
   O12   O     1.00000  0.13870  0.18100  0.59580   0.93287
   H13   H     1.00000  0.00000  0.00000  0.00000  ?
   H14   H     1.00000  0.45500  0.26700  0.94400  ?
   H15   H     0.50000  0.52200  0.09000  0.44300  ?


data_150610-02-Chlorapatite
_database_code_depnum_ccdc_archive 'CCDC 1508309'
_publcif_datablock.id '{521cfcbe-a0e1-423f-8b0e-7e0549a0a4a0}'

_chemical_name_systematic         'Chlorapatite'
_chemical_formula_structural      'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum             'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight   519.11

_space_group_crystal_system hexagonal
_space_group_name_H-M_alt  'P 63/m'
_space_group_IT_number      176 # new notation
_symmetry_Int_Tables_number 176 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -x,-y,z+1/2
   5    y,-x+y,z+1/2
   6    x-y,x,z+1/2
   7    -x,-y,-z
   8    y,-x+y,-z
   9    x-y,x,-z
   10    x,y,-z+1/2
   11    -y,x-y,-z+1/2
   12    -x+y,-x,-z+1/2

_cell_length_a            9.55070(690)
_cell_length_b            9.55070(690)
_cell_length_c            6.84400(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        6.5400
_pd_proc_ls_prof_wR_expected      6.2600
_refine_ls_goodness_of_fit_all    1.0447

_pd_block_diffractogram_id      150610-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.33330  0.66670  0.00270   0.99196
   CA2   CA    1.00000  0.00110  0.25760  0.25000   1.12487
   P3    P     1.00000  0.37360  0.40580  0.25000   0.79773
   O4    O     1.00000  0.49020  0.34030  0.25000   1.56492
   O5    O     1.00000  0.46540  0.59080  0.25000   1.45017
   O6    O     1.00000  0.26550  0.35220  0.06840   2.07735
   CL7   CL    0.44000  0.00000  0.00000  0.43230   2.68453
   F8    F     0.12000  0.00000  0.00000  0.25000  ?


data_150623-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508310'
_publcif_datablock.id '{aca0fc75-5fe7-47c8-9e26-ac37a8ac60dc}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca21.00 (H O4 P)0.00 (O4 P)14.00'
_chemical_formula_sum             'Ca21.00 H0.00 O56 P14'
_chemical_formula_weight          2171.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.42220(400)
_cell_length_b            10.42220(400)
_cell_length_c            37.43700(1400)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7100
_pd_proc_ls_prof_wR_expected      5.5500
_refine_ls_goodness_of_fit_all    1.0288

_pd_block_diffractogram_id      150623-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.27790(170) -0.14500(290)  0.16529(96)   0.34346
   CA2   CA    1.00000 -0.38150(170) -0.17380(240) -0.03487(86)   0.33688
   CA3   CA    1.00000 -0.26880(120) -0.13940(250)  0.06050(90)   0.93696
   CA4   CA    0.50000  0.00000  0.00000 -0.08720(130)   0.55270
   CA5   CA    1.00000  0.00000  0.00000 -0.26600(110)   0.57507
   P6    P     1.00000  0.00000  0.00000  0.00000   0.44347
   P7    P     0.00000  0.00000  0.00000 -0.04070   0.44347
   P8    P     1.00000 -0.31060 -0.13910 -0.13350   1.60546
   P9    P     1.00000 -0.34530 -0.15670 -0.23430   1.05276
   O10   O     1.00000  0.00370 -0.13510 -0.02040   1.04618
   O11   O     1.00000  0.00000  0.00000  0.04000   1.01591
   O12   O     0.00000  0.00000  0.00000 -0.08070   1.01591
   H13   H     0.00000  0.00000  0.00000 -0.10590   0.50000
   O14   O     1.00000 -0.27250 -0.09590 -0.09400   1.23699
   O15   O     1.00000 -0.23790 -0.22730 -0.14640   1.15803
   O16   O     1.00000 -0.26410  0.00620 -0.15330   0.37636
   O17   O     1.00000 -0.47850 -0.23340 -0.13960   0.82642
   O18   O     1.00000 -0.40300 -0.05360 -0.22120   0.55928
   O19   O     1.00000 -0.42470 -0.31130 -0.21750   0.59218
   O20   O     1.00000 -0.18070 -0.08480 -0.22370   0.53822
   O21   O     1.00000 -0.36550 -0.17200 -0.27460   0.69087


data_150623-01-betaCPP
_database_code_depnum_ccdc_archive 'CCDC 1508311'
_publcif_datablock.id '{12d60728-3aff-40db-8820-6c60de3a9adc}'

_chemical_name_systematic         'betaCPP'
_chemical_formula_structural      'Ca2 (O7 P2)'
_chemical_formula_sum             'Ca2 O7 P2'
_chemical_formula_weight   254.10

_space_group_crystal_system tetragonal
_space_group_name_H-M_alt  'P 41'
_space_group_IT_number       76 # new notation
_symmetry_Int_Tables_number  76 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,z+1/2
   3    -y,x,z+1/4
   4    y,-x,z+3/4

_cell_length_a            6.69210(380)
_cell_length_b            6.69210(380)
_cell_length_c            24.22400(1600)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         90.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        5.7100
_pd_proc_ls_prof_wR_expected      5.5500
_refine_ls_goodness_of_fit_all    1.0288

_pd_block_diffractogram_id      150623-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.13740  0.23130  0.00000   0.23608
   CA2   CA    1.00000  0.15910  0.54470  0.24260   0.19160
   CA3   CA    1.00000  0.78950  0.73370  0.13800   0.21239
   CA4   CA    1.00000  0.36270  0.10540  0.13550   0.19897
   P5    P     1.00000  0.62130  0.30780  0.02340   0.14449
   P6    P     1.00000  0.86730  0.25340  0.12430   0.12844
   P7    P     1.00000  0.04630  0.71480  0.01860   0.13975
   P8    P     1.00000  0.28730  0.64620  0.12070   0.14581
   O9    O     1.00000  0.46070  0.15840  0.04260   0.25898
   O10   O     1.00000  0.77270  0.19840 -0.01330   0.28793
   O11   O     1.00000  0.53030  0.49210 -0.00010   0.36241
   O12   O     1.00000  0.73950  0.37760  0.07890   0.22134
   O13   O     1.00000  0.73640  0.08730  0.14690   0.21292
   O14   O     1.00000  0.05190  0.17690  0.09530   0.22003
   O15   O     1.00000  0.89940  0.40880  0.16950   0.27240
   O16   O     1.00000  0.85370  0.79070  0.04330   0.21082
   O17   O     1.00000  0.18550  0.87950 -0.00110   0.22003
   O18   O     1.00000  0.02290  0.55420 -0.02490   0.29661
   O19   O     1.00000  0.15820  0.58730  0.06660   0.27582
   O20   O     1.00000  0.34500  0.45260  0.14740   0.29030
   O21   O     1.00000  0.46220  0.77560  0.10150   0.20634
   O22   O     1.00000  0.14740  0.77220  0.15720   0.19897


data_150624-01-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508312'
_publcif_datablock.id '{121791b4-c7ea-489d-9d95-0f2a70a97781}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca21.00 (H O4 P)0.00 (O4 P)14.00'
_chemical_formula_sum             'Ca21.00 H0.00 O56 P14'
_chemical_formula_weight          2171.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.42560(260)
_cell_length_b            10.42560(260)
_cell_length_c            37.39390(900)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.2900
_pd_proc_ls_prof_wR_expected      6.6100
_refine_ls_goodness_of_fit_all    1.1029

_pd_block_diffractogram_id      150624-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.27530(120) -0.14290(180)  0.16522(71)   0.34346
   CA2   CA    1.00000 -0.38250(120) -0.17460(160) -0.03494(62)   0.33688
   CA3   CA    1.00000 -0.27172(81) -0.14100(150)  0.05932(65)   0.93696
   CA4   CA    0.50000  0.00000  0.00000 -0.08774(92)   0.55270
   CA5   CA    1.00000  0.00000  0.00000 -0.26730(73)   0.57507
   P6    P     1.00000  0.00000  0.00000  0.00000   1.77390
   P7    P     0.00000  0.00000  0.00000 -0.04610   1.77390
   P8    P     1.00000 -0.31180 -0.13480 -0.13260   0.93000(26000)
   P9    P     1.00000 -0.34880 -0.15720 -0.23400   0.61000(17000)
   O10   O     1.00000  0.00400 -0.13420 -0.02310   1.04618
   O11   O     1.00000  0.00000  0.00000  0.04010   1.01591
   O12   O     0.00000  0.00000  0.00000 -0.08620   1.01591
   H13   H     0.00000  0.00000  0.00000 -0.11140   0.50000
   O14   O     1.00000 -0.27470 -0.09110 -0.09310   1.23699
   O15   O     1.00000 -0.23490 -0.21900 -0.14550   1.15803
   O16   O     1.00000 -0.26950  0.00950 -0.15240   0.37636
   O17   O     1.00000 -0.47930 -0.23320 -0.13880   0.82642
   O18   O     1.00000 -0.40570 -0.05270 -0.22160   0.55928
   O19   O     1.00000 -0.42720 -0.30990 -0.21610   0.59218
   O20   O     1.00000 -0.18360 -0.08420 -0.22380   0.53822
   O21   O     1.00000 -0.37130 -0.17710 -0.27420   0.69087


data_150624-01-betaCPP
_database_code_depnum_ccdc_archive 'CCDC 1508313'
_publcif_datablock.id '{6178c84c-5cbd-4ddf-a9c7-c4e078ccbea3}'

_chemical_name_systematic         'betaCPP'
_chemical_formula_structural      'Ca2 (O7 P2)'
_chemical_formula_sum             'Ca2 O7 P2'
_chemical_formula_weight   254.10

_space_group_crystal_system tetragonal
_space_group_name_H-M_alt  'P 41'
_space_group_IT_number       76 # new notation
_symmetry_Int_Tables_number  76 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,z+1/2
   3    -y,x,z+1/4
   4    y,-x,z+3/4

_cell_length_a            6.68690(180)
_cell_length_b            6.68690(180)
_cell_length_c            24.14970(710)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         90.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.2900
_pd_proc_ls_prof_wR_expected      6.6100
_refine_ls_goodness_of_fit_all    1.1029

_pd_block_diffractogram_id      150624-01

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.13740  0.23130  0.00000   0.23608
   CA2   CA    1.00000  0.15910  0.54470  0.24260   0.19160
   CA3   CA    1.00000  0.78950  0.73370  0.13800   0.21239
   CA4   CA    1.00000  0.36270  0.10540  0.13550   0.19897
   P5    P     1.00000  0.62130  0.30780  0.02340   0.14449
   P6    P     1.00000  0.86730  0.25340  0.12430   0.12844
   P7    P     1.00000  0.04630  0.71480  0.01860   0.13975
   P8    P     1.00000  0.28730  0.64620  0.12070   0.14581
   O9    O     1.00000  0.46070  0.15840  0.04260   0.25898
   O10   O     1.00000  0.77270  0.19840 -0.01330   0.28793
   O11   O     1.00000  0.53030  0.49210 -0.00010   0.36241
   O12   O     1.00000  0.73950  0.37760  0.07890   0.22134
   O13   O     1.00000  0.73640  0.08730  0.14690   0.21292
   O14   O     1.00000  0.05190  0.17690  0.09530   0.22003
   O15   O     1.00000  0.89940  0.40880  0.16950   0.27240
   O16   O     1.00000  0.85370  0.79070  0.04330   0.21082
   O17   O     1.00000  0.18550  0.87950 -0.00110   0.22003
   O18   O     1.00000  0.02290  0.55420 -0.02490   0.29661
   O19   O     1.00000  0.15820  0.58730  0.06660   0.27582
   O20   O     1.00000  0.34500  0.45260  0.14740   0.29030
   O21   O     1.00000  0.46220  0.77560  0.10150   0.20634
   O22   O     1.00000  0.14740  0.77220  0.15720   0.19897


data_150624-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508314'
_publcif_datablock.id '{3ba8b445-6ee5-4e6c-b98e-6c008175a281}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca20.99 (H O4 P)0.02 (O4 P)13.98'
_chemical_formula_sum             'Ca20.99 H0.02 O56 P14'
_chemical_formula_weight          2171.1

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.42660(370)
_cell_length_b            10.42660(370)
_cell_length_c            37.42600(1300)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.4900
_pd_proc_ls_prof_wR_expected      6.8100
_refine_ls_goodness_of_fit_all    1.0999

_pd_block_diffractogram_id      150624-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.27450(170) -0.13090(350)  0.16903(81)   0.34346
   CA2   CA    1.00000 -0.38230(160) -0.20520(270) -0.03223(70)   0.33688
   CA3   CA    1.00000 -0.26880(100) -0.13200(210)  0.06337(81)   0.93696
   CA4   CA    0.49740  0.00000  0.00000 -0.08300   0.55270
   CA5   CA    1.00000  0.00000  0.00000 -0.26330(100)   0.57507
   P6    P     0.99480  0.00000  0.00000  0.00000   0.90000(150000)
   P7    P     0.00520  0.00000  0.00000 -0.05760   0.90000(150000)
   P8    P     1.00000 -0.31550 -0.18560 -0.13040   0.40136
   P9    P     1.00000 -0.34900 -0.18970 -0.23050   0.26319
   O10   O     1.00000  0.14110 -0.00350 -0.02880   1.04618
   O11   O     0.99480  0.00000  0.00000  0.04000   1.01591
   O12   O     0.00520  0.00000  0.00000 -0.09760   1.01591
   H13   H     0.00520  0.00000  0.00000 -0.12280   0.50000
   O14   O     1.00000 -0.28420 -0.16940 -0.09000   1.23699
   O15   O     1.00000 -0.26560 -0.28800 -0.14690   1.15803
   O16   O     1.00000 -0.23980 -0.02740 -0.14500   0.37636
   O17   O     1.00000 -0.48080 -0.24930 -0.13860   0.82642
   O18   O     1.00000 -0.43280 -0.11250 -0.21620   0.55928
   O19   O     1.00000 -0.40860 -0.34740 -0.21650   0.59218
   O20   O     1.00000 -0.18660 -0.09830 -0.21800   0.53822
   O21   O     1.00000 -0.36090 -0.19460 -0.27100   0.69087


data_150624-02-betaCPP
_database_code_depnum_ccdc_archive 'CCDC 1508315'
_publcif_datablock.id '{bdd22d8f-d788-4efc-9a7c-101de77ddcc0}'

_chemical_name_systematic         'betaCPP'
_chemical_formula_structural      'Ca2 (O7 P2)'
_chemical_formula_sum             'Ca2 O7 P2'
_chemical_formula_weight   254.10

_space_group_crystal_system tetragonal
_space_group_name_H-M_alt  'P 41'
_space_group_IT_number       76 # new notation
_symmetry_Int_Tables_number  76 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,z+1/2
   3    -y,x,z+1/4
   4    y,-x,z+3/4

_cell_length_a            6.68940(340)
_cell_length_b            6.68940(340)
_cell_length_c            24.19700(1400)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         90.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.4900
_pd_proc_ls_prof_wR_expected      6.8100
_refine_ls_goodness_of_fit_all    1.0999

_pd_block_diffractogram_id      150624-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000  0.13740  0.23130  0.00000   0.23608
   CA2   CA    1.00000  0.15910  0.54470  0.24260   0.19160
   CA3   CA    1.00000  0.78950  0.73370  0.13800   0.21239
   CA4   CA    1.00000  0.36270  0.10540  0.13550   0.19897
   P5    P     1.00000  0.62130  0.30780  0.02340   0.14449
   P6    P     1.00000  0.86730  0.25340  0.12430   0.12844
   P7    P     1.00000  0.04630  0.71480  0.01860   0.13975
   P8    P     1.00000  0.28730  0.64620  0.12070   0.14581
   O9    O     1.00000  0.46070  0.15840  0.04260   0.25898
   O10   O     1.00000  0.77270  0.19840 -0.01330   0.28793
   O11   O     1.00000  0.53030  0.49210 -0.00010   0.36241
   O12   O     1.00000  0.73950  0.37760  0.07890   0.22134
   O13   O     1.00000  0.73640  0.08730  0.14690   0.21292
   O14   O     1.00000  0.05190  0.17690  0.09530   0.22003
   O15   O     1.00000  0.89940  0.40880  0.16950   0.27240
   O16   O     1.00000  0.85370  0.79070  0.04330   0.21082
   O17   O     1.00000  0.18550  0.87950 -0.00110   0.22003
   O18   O     1.00000  0.02290  0.55420 -0.02490   0.29661
   O19   O     1.00000  0.15820  0.58730  0.06660   0.27582
   O20   O     1.00000  0.34500  0.45260  0.14740   0.29030
   O21   O     1.00000  0.46220  0.77560  0.10150   0.20634
   O22   O     1.00000  0.14740  0.77220  0.15720   0.19897


data_150812-02-betaTCP
_database_code_depnum_ccdc_archive 'CCDC 1508316'
_publcif_datablock.id '{b03a1eeb-5aa3-456e-ba83-ab6b18e72009}'

_chemical_name_systematic         'betaTCP'
_chemical_formula_structural      'Ca18.08 Mg2.00 (H O4 P)1.84 (O4 P)12.12.16'
_chemical_formula_sum             'Ca18.08 H1.84 Mg2.00 O56 P14'
_chemical_formula_weight          2106.2

_space_group_crystal_system trigonal
_space_group_name_H-M_alt  'R 3 c'
_space_group_IT_number      161 # new notation
_symmetry_Int_Tables_number 161 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -y,x-y,z
   3    -x+y,-x,z
   4    -y,-x,z+1/2
   5    -x+y,y,z+1/2
   6    x,x-y,z+1/2
   7    x+2/3,y+1/3,z+1/3
   8    -y+2/3,x-y+1/3,z+1/3
   9    -x+y+2/3,-x+1/3,z+1/3
   10    -y+2/3,-x+1/3,z+5/6
   11   -x+y+2/3,y+1/3,z+5/6
   12    x+2/3,x-y+1/3,z+5/6
   13    x+1/3,y+2/3,z+2/3
   14   -y+1/3,x-y+2/3,z+2/3
   15    -x+y+1/3,-x+2/3,z+2/3
   16   -y+1/3,-x+2/3,z+1/6
   17    -x+y+1/3,y+2/3,z+1/6
   18    x+1/3,x-y+2/3,z+1/6

_cell_length_a            10.35273(11)
_cell_length_b            10.35273(11)
_cell_length_c            37.11322(41)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         120.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray

loop_
    _diffrn_radiation_wavelength
           1.540598
           1.544426
           1.392250

_computing_structure_refinement   'Profex'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        7.8700
_pd_proc_ls_prof_wR_expected      7.4800
_refine_ls_goodness_of_fit_all    1.0521

_pd_block_diffractogram_id      150812-02

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   CA1   CA    1.00000 -0.28095(49) -0.14716(62)  0.16750(10)   0.49500(3900)
   CA2   CA    1.00000 -0.38821(48) -0.18081(73) -0.03560   0.48600(3800)
   CA3   CA    1.00000 -0.29322(35) -0.15727(65)  0.05991(12)   1.35000(11000)
   CA4   CA    0.03400  0.00000  0.00000 -0.09300   0.79700(6300)
   CA5   CA    0.00430(1600)  0.00000  0.00000 -0.26809(43)   0.82900(6600)
   MG5   MG    0.99570(1600)  0.00000  0.00000 -0.26809(43)   0.82900(6600)
   P6    P     0.06800  0.00000  0.00000  0.00000   0.44347
   P7    P     0.93200  0.00000  0.00000 -0.01950   0.44347
   P8    P     1.00000 -0.31760 -0.14310 -0.13250   0.74500(9300)
   P9    P     1.00000 -0.35280 -0.15730 -0.23560   0.48800(6100)
   O10   O     1.00000  0.02350 -0.13180 -0.00970   1.04618
   O11   O     0.06800  0.00000  0.00000  0.04040   1.01591
   O12   O     0.93200  0.00000  0.00000 -0.05980   1.01591
   H13   H     0.93200  0.00000  0.00000 -0.08520   0.50000
   O14   O     1.00000 -0.26680 -0.08710 -0.09190   1.23699
   O15   O     1.00000 -0.25290 -0.23930 -0.14570   1.15803
   O16   O     1.00000 -0.26370  0.00290 -0.15390   0.37636
   O17   O     1.00000 -0.49420 -0.24040 -0.13620   0.82642
   O18   O     1.00000 -0.40300 -0.04740 -0.22460   0.55928
   O19   O     1.00000 -0.42550 -0.30820 -0.21500   0.59218
   O20   O     1.00000 -0.18080 -0.08210 -0.22870   0.53822
   O21   O     1.00000 -0.39230 -0.20150 -0.27660   0.69087



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{3ca57ba8-cf7c-491d-88f5-4d1538b1ff9c}' ? ? ?
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'{faa3da44-48a3-4fd4-9c29-104762eca5d9}' y y y
'{fb3f0d0c-bcf4-4de1-9f7a-bfbe983db15a}' y y y
'{6ead7cd1-9705-4dd5-8f7b-7631d8f22a6e}' y y y
'{9286806e-1edf-4858-908b-f62637a8c55b}' y y y
'{03bf9b49-609d-4a3d-9104-e14851f5d9e5}' y y y
'{32bb5b5e-e0a2-4eec-b2e1-3116a6f0f387}' y y y
'{21b53e6f-50d0-43e1-9f80-591e2c5cf35e}' y y y
'{efe433e3-8da0-48b8-b61c-8eeecc3eb257}' y y y
'{62c9a832-23ce-4782-b128-e47f81a94f62}' y y y
'{521cfcbe-a0e1-423f-8b0e-7e0549a0a4a0}' y y y
'{aca0fc75-5fe7-47c8-9e26-ac37a8ac60dc}' y y y
'{12d60728-3aff-40db-8820-6c60de3a9adc}' y y y
'{121791b4-c7ea-489d-9d95-0f2a70a97781}' y y y
'{6178c84c-5cbd-4ddf-a9c7-c4e078ccbea3}' y y y
'{3ba8b445-6ee5-4e6c-b98e-6c008175a281}' y y y
'{bdd22d8f-d788-4efc-9a7c-101de77ddcc0}' y y y
'{b03a1eeb-5aa3-456e-ba83-ab6b18e72009}' y y y

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{3ca57ba8-cf7c-491d-88f5-4d1538b1ff9c}" "_publcif_info_datablock.publ_exptl"
loop_
_publcif_info_cif.paper_type
 CB






