##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It 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 may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# 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

_audit_update_record
;
2010-05-13
;
#==============================================================================

loop_
  _audit_conform.dict_name
  _audit_conform.dict_version
  _audit_conform.dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic
     
# 1. SUBMISSION DETAILS

_publ_contact_author_name            'Alexander Dean Elliot'
_publ_contact_author_address
;    
CSIRO Minerals Down Under Flagship, 
CSIRO Process Science and Engineering, 
Parker CRC for Integrated Hydrometallurgy Solutions, Perth, Australia.
 7 Conlon Street, Waterford, Western Australia 6152.
;
_publ_contact_author_email           Alexander.Elliot@CSIRO.au
_publ_contact_author_fax             '+61893348000'
_publ_contact_author_phone           '+61893348001'

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic   2009-08-31
_journal_date_accepted     	2010-03-29
_journal_name_full     		'Acta Crystallographica, Section B'
_journal_year    		2010
_journal_volume     		66
_journal_issue      		3
_journal_page_first     	271
_journal_page_last     		279
_journal_paper_category     	FA
_journal_coeditor_code    	KD5037

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
The Crystal Structure of Pyrrhotite 5C (Fe9S10)
;

loop_
_publ_author_name
_publ_author_address
'Elliot, Alexander Dean'
;
CSIRO Minerals Down Under Flagship, 
CSIRO Process Science and Engineering, 
Parker CRC for Integrated Hydrometallurgy Solutions, Perth, Australia.
 7 Conlon Street, Waterford, Western Australia 6152.
;


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

# If more than one structure is reported, sections 5-10 should be completed 
# per structure. For each data set, replace the '?' in the data_? line below
# by a unique identifier.

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

#=============================================================================
data_Pyrrhotite_5C_a2
#=============================================================================


loop_
  _audit_conform.dict_name
  _audit_conform.dict_version
  _audit_conform.dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic .  ftp://ftp.iucr.org/pub/cif_pd.dic


_pd_block_id      2010-05-13T02:12|Pyrrhotite5Ca2|A.Elliot|5Ca2
     
# 5. CHEMICAL DATA

_chemical_name_systematic                  
;
nona iron deca sulphide
;
_chemical_name_common             'Pyrrhotite 5C'
_chemical_name_mineral            'Pyrrhotite 5C'
_chemical_formula_moiety          ?        
_chemical_formula_structural      ?        
_chemical_formula_analytical      ?
_chemical_formula_sum             'Fe9 S10'         
_chemical_formula_weight          823.255        
_chemical_melting_point           ?
_chemical_compound_source         'Renison Bell tin mine, Tasmania, Australia'

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'P 21/c'        
_space_group_name_Hall            '-P 2ybc'
_space_group_IT_number            14

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'

_cell_length_a                    6.89339(20)
_cell_length_b                    28.67216(34)
_cell_length_c                    6.88524(8)
_cell_angle_alpha                 90
_cell_angle_beta                  119.9667(27)
_cell_angle_gamma                 90
_cell_volume                      1178.931(50)
_cell_formula_units_Z             4
_cell_measurement_temperature     299
_exptl_crystal_density_diffrn     4.63841(20)

_cell_special_details
; ?
;

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               70       # perpendicular to 
                                          # equatorial plane

_pd_spec_size_equat               0.5       # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick               0.5       # parallel to 
                                          # scattering vector 
                                          # in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting
;
glass capillary
;
_pd_spec_mount_mode               transmission
_pd_spec_shape                    cylinder
_pd_char_particle_morphology
;
Ruller aided visual measurements.
Dimensions of massive Renison Bell pyrrhotite rock: 
length 80mm, width 65mm, height 70mm.
Dimensions of tablet cut from drill core of massive rock: 
diameter 12mm, height 2mm.
;
_pd_spec_preparation
;
Ball milled followed by wet micronizing in ethanol. Sample 
crudely mixed with roughly 5wt% silicon
 standard (not quantitative) in small portions sufficient to 
 fill capillaries.
;
_pd_char_colour                   black

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     18.9129(9)
_exptl_absorpt_correction_type    none


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

# 7. EXPERIMENTAL DATA

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
;
Powder Diffraction Beamline at the Australian Synchrotron 
;

_diffrn_ambient_temperature       299       
_diffrn_source                    'Synchrotron'       
_diffrn_source_target             ?
_diffrn_source_type
;
10-BM-1 Powder Diffraction beamline, Australian Synchrotron
;
_diffrn_radiation_type            'Synchrotron'
_diffrn_radiation_probe           'x-ray'
_diffrn_measurement_device_type   'MYTHEN microstrip detector'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             'MYTHEN microstrip detector'
_diffrn_detector_area_resol_mean  20
_pd_meas_scan_method              fixed
_pd_meas_number_of_points         
61115 #Combined LaB6 (20189) and Sample (40926)
_diffrn_radiation_wavelength      0.825218(1)
_diffrn_radiation_monochromator   'Si 111'
_pd_instr_dist_spec/detc          761.2

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

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_2theta_range_min         
5.00529 #5.00529 for Sample and 5.00371 for LaB6
_pd_proc_2theta_range_max         
85.31435 #85.31435 for Sample and 83.79506 for LaB6

_pd_calibration_special_details
;
Sample and LaB6 diffraction patterns were refined simultaneously

2Theta offsets modelled using a zero point error and 
cylindrical 2theta correction

macro Cylindrical_2Th_Correction(uRv) { Cylindrical_2Th_Correction(,uRv) }
macro Cylindrical_2Th_Correction(uRc, uRv)
{
   #m_argu uRc
   If_Prm_Eqn_Rpt(uRc, uRv, min 0.0001 max 12)
   th2_offset =
      0.000033 CeV(uRc, uRv) (Th Rad)^(1.168 - 0.22 
      CeV(uRc, uRv) + 0.0168 CeV(uRc, uRv)^2)
      (90 - Th Rad)^(1.155 + 0.2054 CeV(uRc, uRv) - 
      0.0224 CeV(uRc, uRv)^2);
}

For LaB6 standard
	Zero_Error(@,  0.01862`_0.00003 min =0.01; max =0.03;)
	Cylindrical_2Th_Correction(@,-0.02019`_0.00048 min -1 max 1;)
For Pyrrhotite Sample
	Zero_Error(@, 0.01808`_0.00007 min =-0.05; max =0.05;)
	Cylindrical_2Th_Correction(@,-0.04756`_0.00344 min -1 max 1;)
;
_pd_proc_ls_profile_function
;
Source
Emission profile is a voigt with Lorentzian HW (lh) and Gaussian HW (lg)
	la 1 lo @  0.825218`_1.9833069e-007 min 0.8252 max 
	0.8253 lh   @  0.0066`_0.00118625471 lg   @  
	0.1156`_0.00174555788
Instrument
User_Defined_Dependence_Convolution functions,
 namely hat and one_on_x_conv constant with 2theta 
 and a one_on_x_conv varying with Sin(2theta)
	User_Defined_Dependence_Convolution(hat, , 
	@, 0.00369`_0.00018)
	User_Defined_Dependence_Convolution(one_on_x_conv, 
	Sin(2 Th), @, -0.02186`_0.00014 max 0)
	User_Defined_Dependence_Convolution(one_on_x_conv, , 
	@, -0.01333`_0.00005 max 0)
Finger et al Instrument Convolution
	Finger_et_al(@  4.8556584`_0.0335898225 min 0.0001 
	max 10,@  11.952375`_0.0390026402 min 5 max 15)
Phase
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
For the more highly crystalline 5Ca2
	CS_L(cspyrrhotite5H, 806.01090`_29.54790_LIMIT_MIN_800 
	min =800; max =10000;)
	Strain_L(spyrrhotite5H, 0.08076`_0.00184 min 0.0001 max 0.2)
	CS_G(cspyrrhotite5H, 806.01090`_29.54790 min =800; max =10000;)
;
_pd_proc_ls_background_function
;
Backgrounds were fit with a 5 component Chebychev Polynomial function 
combined with broad pseudo-Voigt functions
For LaB6 standard
	bkg  @  602.586886`_2.18423539 -261.882659`_3.74359833  
	34.9913888`_2.69726352  20.5418057`_1.70720885 
	-29.5519476`_1.05665162
	PV( area1, posn1, width1, !shape1, 8752.41713`_114.67812,  
	12.76511`_0.03023 min 10 max 15,  8.47422`_0.08016_LIMIT_MAX_10 
	min 1 max 10,  1)
	PV( area2, posn2, width2, !shape2, 
	891.33718`_47.62687_LIMIT_MIN_1e-005,  
	36.22647`_0.14648_LIMIT_MIN_30 min 30 max 40,  
	10.08992`_0.41434_LIMIT_MIN_1e-005 min 1 max 15,  1)
	PV( area3, posn3, width3, !shape3, 231.52413`_21.92021_LIMIT_MIN_1e-005,  
	8.08079`_0.04083_LIMIT_MIN_7 min 7 max 9,  
	1.44326`_0.11240_LIMIT_MIN_1e-005 min 0.1 max 3,  1)
For Pyrrhotite Sample
	bkg  @  7031.49345`_370.815337 -3906.52875`_591.540812  
	1880.62766`_377.295361 -950.683793`_177.194029  
	177.733735`_47.4180927
	PV( area4, posn4, width4, shape4, 218116.46075`_53293.21901,  
	5.80348`_0.19765 min 5 max 8,  13.46104`_1.06651 min 5 max 
	15, 0.18026`_0.11551 min 0 max 1)
	PV( area5, posn5, width5, shape5, 52755.59175`_5367.97268,  
	13.00548`_0.05582 min 10 max 15,  7.29983`_0.19643 min 5 max 
	15, 0.49345`_0.07746 min 0 max 1)
	PV( area6, posn6, width6, shape6, 18499.58471`_3114.53420,  
	39.26466`_0.11138 min 35 max 43,  15.57039`_0.59339 min 5 
	max 20, 0.86546`_0.16725_LIMIT_MAX_1 min 0 max 1 )
;
_pd_proc_info_special_details
;
A peak corresponding to Native Iron and/or Milling Contamination 
and/or unfilled foitite peak located on the high 2theta side of major 
4C peaks was filled with a
 pseudo-Voigt function to avoid unnecessary bias on 4C refinement, 
 therefore 5C refinement.
	PV( area7, posn7, width7, shape7, 274.79564`_16.04641_LIMIT_MIN_1e-005,  
	23.36077`_0.00132_LIMIT_MIN_23.3 min 23.3 max 23.4,  
	0.06829`_0.00514_LIMIT_MIN_1e-005 min 0.001 max 0.1, 
	0.00973`_0.13219_LIMIT_MIN_0 min 0 max 1 )
;

loop_
_pd_phase_id
_pd_phase_name
_pd_phase_mass_%
_pd_phase_block_id
1   LaB6                      100       2010-05-12T23:22|LaB6|A.Elliot|5Ca2
2   Silicon                   4.08(4)   2010-05-12T23:39|Si|A.Elliot|5Ca2
3   Pyrrhotite_5C_a2          24.0(3)   
2010-05-13T02:12|Pyrrhotite5Ca2|A.Elliot|5Ca2
4   Pyrrhotite_5C_a2_Strained 38.2(3)   
2010-05-12T22:18|5Ca2-Strained|A.Elliot|5Ca2
5   Pyrrhotite_4C             12.4(2)   
2010-05-12T23:52|Pyrrhotite4C|A.Elliot|5Ca2
6   Pyrrhotite_4C_Strained    16.9(3)   
2010-05-12T23:53|Pyrrhotite4C-Strained|A.Elliot|5Ca2
7   Arsenopyrite              0.27(3)   
2010-05-13T00:02|Arsenopyrite|A.Elliot|5Ca2
8   Chalcopyrite              0.18(1)   
2010-05-13T00:08|Chalcopyrite|A.Elliot|5Ca2
9   Cassiterite               0.21(1)   
2010-05-13T00:17|Cassiterite|A.Elliot|5Ca2
10  Fluorapatite              1.34(6)   
2010-05-13T00:23|Fluorapatite|A.Elliot|5Ca2
11  Foitite                   2.00(13)  2010-05-13T00:31|Foitite|A.Elliot|5Ca2
12  Siderite                  0.42(3)   2010-05-13T00:35|Siderite|A.Elliot|5Ca2
  

_pd_proc_ls_peak_cutoff           0.00001
_pd_proc_ls_prof_R_factor         0.02361        
_pd_proc_ls_prof_wR_factor        0.03369        
_pd_proc_ls_prof_wR_expected      0.01165        
_refine_ls_R_I_factor             0.01974

_refine_special_details
; ?
;

_refine_ls_matrix_type            ?        
_refine_ls_weighting_scheme       sigma
_refine_ls_extinction_method      none        
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5559   #low strain pyrrhotite 5C
_refine_ls_number_parameters      117    
#full refinement (includes LaB6 standard and sample, all modelled phases etc)  
_refine_ls_number_restraints      76     
#full refinement (bound by imposed minima or maxima)
_refine_ls_number_constraints     60     
#full refinement (an equated function of refined variable)

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all    2.890        
      
_refine_ls_restrained_S_all       ?        
_refine_ls_shift/su_max           ?    
_refine_ls_shift/su_mean          ?

_pd_proc_wavelength               0.825218(1)        

# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting 
# of one data block containing a single powder profile. The value of 
# _pd_block_diffractogram_id is used to associate each refinement with 
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template 
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given 
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

loop_
_pd_block_diffractogram_id        
'2010-05-12T18:20|LaB6-std(5Ca2)|A.Elliot|10-BM-1PDB(AuSync)'  
'2010-05-12T18:25|Sample(5Ca2)|A.Elliot|10-BM-1PDB(AuSync)'

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions    ?        
_pd_proc_info_data_reduction      ?

# The following items are used to identify the programs used.

_computing_data_collection        ?        
_computing_cell_refinement        
'TOPAS R3 (Bruker AXS, 2005) and PLATON (Spek, 2003)'
_computing_data_reduction         ?                   
_computing_structure_solution     ?        
_computing_structure_refinement   ?       
_computing_publication_material   ?


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


# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1   Fe+2   4  0.25       0     0          1    1.866(10)
Fe2   Fe+2   4  0.25       0.1   0          0.5  1.866(10)
Fe3   Fe+2   4  0.25       0.2   0          0.5  1.866(10)
Fe4   Fe+2   4  0.25       0.3   0          1    1.866(10)
Fe5   Fe+2   4  0.25       0.4   0          1    1.866(10)
Fe6   Fe+2   4  0.25       0.5   0          1    1.866(10)
Fe7   Fe+2   4  0.25       0.6   0          1    1.866(10)
Fe8   Fe+2   4  0.25       0.7   0          1    1.866(10)
Fe9   Fe+2   4  0.25       0.8   0          1    1.866(10)
Fe10  Fe+2   4  0.25       0.9   0          1    1.866(10)
S1    S      4  0.9166667  0.05  0.3333333  1    0.699(10)
S2    S      4  0.5833333  0.15  0.6666667  1    0.699(10)
S3    S      4  0.9166667  0.25  0.3333333  1    0.699(10)
S4    S      4  0.5833333  0.35  0.6666667  1    0.699(10)
S5    S      4  0.9166667  0.45  0.3333333  1    0.699(10)
S6    S      4  0.5833333  0.55  0.6666667  1    0.699(10)
S7    S      4  0.9166667  0.65  0.3333333  1    0.699(10)
S8    S      4  0.5833333  0.75  0.6666667  1    0.699(10)
S9    S      4  0.9166667  0.85  0.3333333  1    0.699(10)
S10   S      4  0.5833333  0.95  0.6666667  1    0.699(10)

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


#=============================================================================
data_Pyrrhotite_5C_a3
#=============================================================================

loop_
  _audit_conform.dict_name
  _audit_conform.dict_version
  _audit_conform.dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic .  ftp://ftp.iucr.org/pub/cif_pd.dic
    
_pd_block_id      2010-05-13T02:13|Pyrrhotite5Ca2|A.Elliot|5Ca3

# 5. CHEMICAL DATA

_chemical_name_systematic                  
;
nona iron deca sulphide
;
_chemical_name_common             'Pyrrhotite 5C'
_chemical_name_mineral            'Pyrrhotite 5C'
_chemical_formula_moiety          ?        
_chemical_formula_structural      ?        
_chemical_formula_analytical      ?
_chemical_formula_sum             'Fe9 S10'         
_chemical_formula_weight          823.255        
_chemical_melting_point           ?
_chemical_compound_source         'Renison Bell tin mine, Tasmania, Australia'

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'P 21/c'        
_space_group_name_Hall            '-P 2ybc'
_space_group_IT_number            14

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'

_cell_length_a                    6.89268(16)
_cell_length_b                    28.67214(34)
_cell_length_c                    6.88520(8)
_cell_angle_alpha                 90
_cell_angle_beta                  119.9561(21)
_cell_angle_gamma                 90
_cell_volume                      1178.928(43)
_cell_formula_units_Z             4        
_cell_measurement_temperature     299        
_exptl_crystal_density_diffrn     4.63842(17)

_cell_special_details
; ?
;

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               70       # perpendicular to 
                                          # equatorial plane

_pd_spec_size_equat               0.5       # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick               0.5       # parallel to 
                                          # scattering vector 
                                          # in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting
;
glass capillary
;
_pd_spec_mount_mode               transmission
_pd_spec_shape                    cylinder
_pd_char_particle_morphology
;
Ruller aided visual measurements.
Dimensions of massive Renison Bell pyrrhotite rock: 
length 80mm, width 65mm, height 70mm.
Dimensions of tablet cut from drill core of massive rock: 
diameter 12mm, height 2mm.
;
_pd_spec_preparation
;
Ball milled followed by wet micronizing in ethanol. Sample crudely 
mixed with roughly 5wt% silicon standard (not quantitative) in small 
portions sufficient to fill capillaries.
;
_pd_char_colour                   black

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     18.9130(7)
_exptl_absorpt_correction_type    none


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

# 7. EXPERIMENTAL DATA

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
;
Powder Diffraction Beamline at the Australian Synchrotron 
;

_diffrn_ambient_temperature       299       
_diffrn_source                    'Synchrotron'       
_diffrn_source_target             ?
_diffrn_source_type
;
10-BM-1 Powder Diffraction beamline, Australian Synchrotron
;
_diffrn_radiation_type            'Synchrotron'
_diffrn_radiation_probe           'x-ray'
_diffrn_measurement_device_type   'MYTHEN microstrip detector'       
_diffrn_detector                  'CCD plate'       
_diffrn_detector_type             'MYTHEN microstrip detector'
_diffrn_detector_area_resol_mean  20
_pd_meas_scan_method              fixed
_pd_meas_number_of_points         
61115 #Combined LaB6 (20189) and Sample (40926)
_diffrn_radiation_wavelength      0.825218(1)        
_diffrn_radiation_monochromator   'Si 111'
_pd_instr_dist_spec/detc          761.2       


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

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_2theta_range_min         
5.00529 #5.00529 for Sample and 5.00371 for LaB6
_pd_proc_2theta_range_max         
85.31435 #85.31435 for Sample and 83.79506 for LaB6

_pd_calibration_special_details
;
Sample and LaB6 diffraction patterns were refined simultaneously

2Theta offsets modelled using a zero point error and 
cylindrical 2theta correction

macro Cylindrical_2Th_Correction(uRv) 
{ Cylindrical_2Th_Correction(,uRv) }
macro Cylindrical_2Th_Correction(uRc, uRv)
{
   #m_argu uRc
   If_Prm_Eqn_Rpt(uRc, uRv, min 0.0001 max 12)
   th2_offset =
      0.000033 CeV(uRc, uRv) 
      (Th Rad)^(1.168 - 0.22 CeV(uRc, uRv) + 0.0168 CeV(uRc, uRv)^2)
      (90 - Th Rad)^(1.155 + 0.2054 CeV(uRc, uRv) - 0.0224 CeV(uRc, uRv)^2);
}

For LaB6 standard
	Zero_Error(@,  0.01862`_0.00003 min =0.01; max =0.03;)
	Cylindrical_2Th_Correction(@,-0.02019`_0.00048 min -1 max 1;)
For Pyrrhotite Sample
	Zero_Error(@, 0.01808`_0.00007 min =-0.05; max =0.05;)
	Cylindrical_2Th_Correction(@,-0.04756`_0.00345 min -1 max 1;) 
	'min -0.015 max -0.005;
;
_pd_proc_ls_profile_function
;
Source
Emission profile is a voigt with Lorentzian HW (lh) and Gaussian HW (lg)
	la 1 lo @  0.825218`_1.98339275e-007 min 0.8252 
	max 0.8253 lh   @  0.0066`_0.00118705496 lg   @  0.1162`_0.00174424553
Instrument
User_Defined_Dependence_Convolution functions,
 namely hat and one_on_x_conv constant with 2theta and a 
 one_on_x_conv varying with Sin(2theta)
	User_Defined_Dependence_Convolution(hat, , @, 
	0.00370`_0.00018_LIMIT_MIN_0.0001)
	User_Defined_Dependence_Convolution(one_on_x_conv, 
	Sin(2 Th), @, -0.02182`_0.00014 max 0)
	User_Defined_Dependence_Convolution(one_on_x_conv, , 
	@, -0.01335`_0.00005 max 0)
Finger et al Instrument Convolution
	Finger_et_al(Comon4  4.85960227`_0.0331336337 min 0.0001 max 
	10,Comon5  11.9495607`_0.0379741747 min 5 max 15)
Phase
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
For the more highly crystalline 5Ca3
	CS_L(cspyrrhotite5H, 805.52947`_29.76426 
	min =800; max =10000;)
	Strain_L(spyrrhotite5H, 0.08048`_0.00188 min 0.0001 
	max 0.2)
	CS_G(cspyrrhotite5H, 805.52947`_29.76426_LIMIT_MIN_800 
	min =800; max =10000;)
;
_pd_proc_ls_background_function
;
Backgrounds were fit with a 5 component Chebychev Polynomial function 
combined with broad pseudo-Voigt functions
For LaB6 standard
	bkg  @  602.493775`_2.1866054 -261.726426`_3.74764315  
	34.8759451`_2.69985879  20.5946328`_1.70849653 
	-29.5687303`_1.0569904
	PV( area1, posn1, width1, !shape1, 8757.89718`_114.78248,  
	12.76414`_0.03023 min 10 max 15,  
	8.47738`_0.08017_LIMIT_MAX_10 min 1 max 10,  1)
	PV( area2, posn2, width2, !shape2, 
	891.65481`_47.65661_LIMIT_MIN_1e-005,  
	36.22517`_0.14652_LIMIT_MIN_30 min 30 max 40,  
	10.09202`_0.41448_LIMIT_MIN_1e-005 min 1 max 15,  1)
	PV( area3, posn3, width3, !shape3, 
	230.95156`_21.87784_LIMIT_MIN_1e-005,  
	8.07977`_0.04082_LIMIT_MIN_7 min 7 max 9,  
	1.44091`_0.11238_LIMIT_MIN_1e-005 min 0.1 max 3,  1)
For Pyrrhotite Sample
	bkg  @  7006.79482`_363.145439 -3844.41716`_580.030184  
	1810.10288`_370.704521 -901.387583`_174.285545  
	160.253551`_46.7025087
	PV( area4, posn4, width4, shape4, 217707.56752`_53039.74329,  
	5.77140`_0.18877 min 5 max 8,  13.39231`_1.06662 min 5 max 
	15, 0.20762`_0.11852 min 0 max 1)
	PV( area5, posn5, width5, shape5, 53897.90789`_5839.85256,  
	13.02314`_0.05451 min 10 max 15,  7.34202`_0.21074 min 5 
	max 15, 0.47600`_0.07845 min 0 max 1)
	PV( area6, posn6, width6, shape6, 17912.76765`_3048.36682,  
	39.32441`_0.10787 min 35 max 43,  15.33104`_0.59451 min 5 
	max 20, 0.83787`_0.16814_LIMIT_MAX_1 min 0 max 1 )
;
_pd_proc_info_special_details
;
A peak corresponding to Native Iron and/or Milling Contamination 
and/or unfilled foitite peak located on the high 2theta side of major 
4C peaks was filled with a pseudo-Voigt function to avoid unnecessary 
bias on 4C refinement, therefore 5C refinement.
PV( area7, posn7, width7, shape7, 
270.66555`_15.96523_LIMIT_MIN_1e-005,  
23.36085`_0.00131_LIMIT_MIN_23.3 min 23.3 max 23.4,  
0.06777`_0.00509_LIMIT_MIN_1e-005 min 0.001 max 0.1, 
0.01995`_0.13388_LIMIT_MIN_0 min 0 max 1 )
;

loop_
_pd_phase_id
_pd_phase_name
_pd_phase_mass_%
_pd_phase_block_id
1   LaB6     100       2010-05-13T00:45|LaB6|A.Elliot|5Ca3
2   Silicon     4.08(4)   2010-05-13T00:48|Si|A.Elliot|5Ca3
3   Pyrrhotite_5C_a2   23.9(3)   2010-05-13T02:13|Pyrrhotite5Ca2|A.Elliot|5Ca3
4   Pyrrhotite_5C_a2_Strained 38.5(3)   
2010-05-13T00:58|5Ca3-Strained|A.Elliot|5Ca3
5   Pyrrhotite_4C     12.3(2) 2010-05-13T01:02|Pyrrhotite4C|A.Elliot|5Ca3
6   Pyrrhotite_4C_Strained  
16.7(3) 2010-05-13T01:07|Pyrrhotite4C-Strained|A.Elliot|5Ca3
7   Arsenopyrite    0.27(3)   2010-05-13T01:10|Arsenopyrite|A.Elliot|5Ca3
8   Chalcopyrite     0.18(1)   2010-05-13T01:13|Chalcopyrite|A.Elliot|5Ca3
9   Cassiterite      0.21(1)   2010-05-13T01:15|Cassiterite|A.Elliot|5Ca3
10  Fluorapatite     1.32(6)   2010-05-13T01:17|Fluorapatite|A.Elliot|5Ca3
11  Foitite                   2.01(13)  2010-05-13T01:20|Foitite|A.Elliot|5Ca3
12  Siderite                  0.42(3)   2010-05-13T01:22|Siderite|A.Elliot|5Ca3


_pd_proc_ls_peak_cutoff           0.00001
_pd_proc_ls_prof_R_factor         0.02358        
_pd_proc_ls_prof_wR_factor        0.03369        
_pd_proc_ls_prof_wR_expected      0.01165        
_refine_ls_R_I_factor             0.01982

_refine_special_details
; ?
;

_refine_ls_matrix_type            ?        
_refine_ls_weighting_scheme       sigma
_refine_ls_extinction_method      none        
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5559        
_refine_ls_number_parameters      117    
#full refinement (includes LaB6 standard and sample, all modelled phases etc)  
_refine_ls_number_restraints      76     
#full refinement (bound by imposed minima or maxima)
_refine_ls_number_constraints     60    
 #full refinement (an equated function of refined variable)

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all    2.891        
      
_refine_ls_restrained_S_all       ?        
_refine_ls_shift/su_max           ?        
_refine_ls_shift/su_mean          ?

_pd_proc_wavelength               0.825218(1)        

# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting 
# of one data block containing a single powder profile. The value of 
# _pd_block_diffractogram_id is used to associate each refinement with 
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template 
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given 
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

loop_
_pd_block_diffractogram_id        
'2010-05-12T18:40|LaB6-std(5Ca3)|A.Elliot|10-BM-1PDB(AuSync)'  
'2010-05-12T18:45|Sample(5Ca3)|A.Elliot|10-BM-1PDB(AuSync)'  


# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions    ?        
_pd_proc_info_data_reduction      ?

# The following items are used to identify the programs used.

_computing_data_collection        ?        
_computing_cell_refinement       
 'TOPAS R3 (Bruker AXS, 2005) and PLATON (Spek, 2003)'
_computing_data_reduction         ?                   
_computing_structure_solution     ?        
_computing_structure_refinement   ?       
_computing_publication_material   ?


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


# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1   Fe+2  4  0.25       0     0.25       1    1.864(10)
Fe2   Fe+2  4  0.25       0.1   0.25       0.5  1.864(10)
Fe3   Fe+2  4  0.25       0.2   0.25       0.5  1.864(10)
Fe4   Fe+2  4  0.25       0.3   0.25       1    1.864(10)
Fe5   Fe+2  4  0.25       0.4   0.25       1    1.864(10)
Fe6   Fe+2  4  0.25       0.5   0.25       1    1.864(10)
Fe7   Fe+2  4  0.25       0.6   0.25       1    1.864(10)
Fe8   Fe+2  4  0.25       0.7   0.25       1    1.864(10)
Fe9   Fe+2  4  0.25       0.8   0.25       1    1.864(10)
Fe10  Fe+2  4  0.25       0.9   0.25       1    1.864(10)
S1    S     4  0.9166667  0.05  0.5833333  1    0.695(10)
S2    S     4  0.5833333  0.15  0.9166667  1    0.695(10)
S3    S     4  0.9166667  0.25  0.5833333  1    0.695(10)
S4    S     4  0.5833333  0.35  0.9166667  1    0.695(10)
S5    S     4  0.9166667  0.45  0.5833333  1    0.695(10)
S6    S     4  0.5833333  0.55  0.9166667  1    0.695(10)
S7    S     4  0.9166667  0.65  0.5833333  1    0.695(10)
S8    S     4  0.5833333  0.75  0.9166667  1    0.695(10)
S9    S     4  0.9166667  0.85  0.5833333  1    0.695(10)
S10   S     4  0.5833333  0.95  0.9166667  1    0.695(10)

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



# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./                 


#=============================================================================
data_(5Ca2)_LaB6
#=============================================================================

_pd_block_id      2010-05-12T23:22|LaB6|A.Elliot|5Ca2

_chemical_name_common             'Lanthanum Hexaboride'
_chemical_formula_sum             'B6 La'
_chemical_formula_weight          203.772

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; X-ray structural investigation of single crystals of lanthanum, 
cerium, and samarium hexaborides
;
803 805 1986 'Kristallografiya' 31 '0023-4761'
; citation relates to source of LaB6 structure model 
(see ICSD#40947) used in the present refinement to model SRM660a 
;


loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   La    La      57.085    3.411    'Default dataset used by TOPAS R3'
   B     B       5.002     0.0010    'Default dataset used by TOPAS R3'

_space_group_crystal_system       cubic        
_space_group_name_H-M_alt         'P m -3 m'   
_space_group_name_Hall            '-P 4 2 3'
_space_group_IT_number            221

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y, z'
	'-x, -z, -y'
	'-x, -z, y'
	'-x, z, -y'
	'-x, z, y'
	'-x, y, -z'
	'-x, y, z'
	'-y, -x, -z'
	'-y, -x, z'
	'-y, -z, -x'
	'-y, -z, x'
	'-y, z, -x'
	'-y, z, x'
	'-y, x, -z'
	'-y, x, z'
	'-z, -x, -y'
	'-z, -x, y'
	'-z, -y, -x'
	'-z, -y, x'
	'-z, y, -x'
	'-z, y, x'
	'-z, x, -y'
	'-z, x, y'
	'z, -x, -y'
	'z, -x, y'
	'z, -y, -x'
	'z, -y, x'
	'z, y, -x'
	'z, y, x'
	'z, x, -y'
	'z, x, y'
	'y, -x, -z'
	'y, -x, z'
	'y, -z, -x'
	'y, -z, x'
	'y, z, -x'
	'y, z, x'
	'y, x, -z'
	'y, x, z'
	'x, -y, -z'
	'x, -y, z'
	'x, -z, -y'
	'x, -z, y'
	'x, z, -y'
	'x, z, y'
	'x, y, -z'
	'x, y, z'

_cell_length_a                    4.15706(1)
_cell_length_b                    4.15706(1)
_cell_length_c                    4.15706(1)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      71.8388(3)
_cell_formula_units_Z             1
_exptl_crystal_density_diffrn     4.71028(2)
_exptl_absorpt_coefficient_mu     21.62738(11)
_refine_ls_R_I_factor             0.02147

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
LaB6 Phase
	CS_L(@, 3584.60821`_117.29623 min 1000 max 50000)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 La   1  0            0    0    1  0.00338(5)  0.00338(5)  0.00338(5)  0 0 0
B1  B    6  0.19853(40)  0.5  0.5  1  0.00535(94) 0.00000(45) 
0.00000(45) 0 0 0 

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


#=============================================================================
data_(5Ca2)_Silicon
#=============================================================================

_pd_block_id      2010-05-12T23:39|Si|A.Elliot|5Ca2

_chemical_name_mineral            'Silicon'
_chemical_formula_sum             'Si'       
_chemical_formula_weight          28.086

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Lattice parameters, coefficients of thermal expansion and 
atomic weights of purest silicon and germanium
;
330 334 1952 'J. Appl. Phys.' 23 3 '0021-8979'
; citation relates to source of Si structure model 
(see ICSD#76268) used in the present refinement to model SRM640b
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Si    Si    14.088    0.095    'Default dataset used by TOPAS R3'

_space_group_crystal_system       cubic        
_space_group_name_H-M_alt         'Fd-3m'
_space_group_IT_number            227

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

_cell_length_a                    5.43096(6)
_cell_length_b                    5.43096(6)
_cell_length_c                    5.43096(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      160.1879(53)
_cell_formula_units_Z             8
_exptl_crystal_density_diffrn     2.32911(8)
_exptl_absorpt_coefficient_mu     2.401614(79)
_refine_ls_R_I_factor             0.06253

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Si Phase
	CS_L(csSilicon, 730.51161`_23.03944 min =100; max =2000;)
	Strain_L(sSilicon, 0.00374`_0.00080_LIMIT_MIN_0.0001)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1  Si   8  0  0  0  1  0.00228(19)  0.00228(19)  0.00228(19)  0  0  0

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


#=============================================================================
data_Pyrrhotite_5C_a2_Strained
#=============================================================================

_pd_block_id      2010-05-12T22:18|5Ca2-Strained|A.Elliot|5Ca2

_chemical_name_mineral            'Pyrrhotite 5C'
_chemical_formula_sum             'Fe9 S10'         
_chemical_formula_weight          823.255        

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    
   'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    
   'Default dataset used by TOPAS R3'

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'P 21/c'        
_space_group_name_Hall            '-P 2ybc'
_space_group_IT_number            14

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'

_cell_length_a                    6.89967(21)
_cell_length_b                    28.66865(55)
_cell_length_c                    6.88177(27)
_cell_angle_alpha                 90
_cell_angle_beta                  120.0068(42)
_cell_angle_gamma                 90
_cell_volume                      1178.791(81)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.63896(32)
_exptl_absorpt_coefficient_mu     18.9152(13)
_refine_ls_R_I_factor             0.01171

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
5Ca2 Strained Phase
	CS_L(cspyrrhotite5, 402.54198`_23.88845 min =100; max =1000;)
	Strain_L(spyrrhotite5, 0.26014`_0.00288 min 0.0001 max 1)
	CS_G(cspyrrhotite5, 402.54198`_23.88845_LIMIT_MIN_100 
	min =100; max =1000;)
	Strain_G(spyrrhotite5, 0.26014`_0.00288 min 0.0001 max 1)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1   Fe+2   4  0.25       0     0          1    1.866(10)
Fe2   Fe+2   4  0.25       0.1   0          0.5  1.866(10)
Fe3   Fe+2   4  0.25       0.2   0          0.5  1.866(10)
Fe4   Fe+2   4  0.25       0.3   0          1    1.866(10)
Fe5   Fe+2   4  0.25       0.4   0          1    1.866(10)
Fe6   Fe+2   4  0.25       0.5   0          1    1.866(10)
Fe7   Fe+2   4  0.25       0.6   0          1    1.866(10)
Fe8   Fe+2   4  0.25       0.7   0          1    1.866(10)
Fe9   Fe+2   4  0.25       0.8   0          1    1.866(10)
Fe10  Fe+2   4  0.25       0.9   0          1    1.866(10)
S1    S      4  0.9166667  0.05  0.3333333  1    0.699(10)
S2    S      4  0.5833333  0.15  0.6666667  1    0.699(10)
S3    S      4  0.9166667  0.25  0.3333333  1    0.699(10)
S4    S      4  0.5833333  0.35  0.6666667  1    0.699(10)
S5    S      4  0.9166667  0.45  0.3333333  1    0.699(10)
S6    S      4  0.5833333  0.55  0.6666667  1    0.699(10)
S7    S      4  0.9166667  0.65  0.3333333  1    0.699(10)
S8    S      4  0.5833333  0.75  0.6666667  1    0.699(10)
S9    S      4  0.9166667  0.85  0.3333333  1    0.699(10)
S10   S      4  0.5833333  0.95  0.6666667  1    0.699(10)

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


#=============================================================================
data_(5Ca2)_Pyrrhotite_4C
#=============================================================================

_pd_block_id      2010-05-12T23:52|Pyrrhotite4C|A.Elliot|5Ca2

_chemical_name_mineral            'Pyrrhotite 4C'
_chemical_formula_sum             'Fe7 S8'        
_chemical_formula_weight          647.435

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
#_citation_journal_id_ISSN
_citation_special_details
; Structure and magnetism in synthetic pyrrhotite Fe7S8: a 
powder neutron-diffraction study
;
'014415-1' '014415-12' 2004 'Condens. Matter' 70
; citation relates to source of pyrrhotite 4C structure model 
(see ICSD#151766) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'C 1 2/c 1'
_space_group_name_Hall            '-C 2yc'
_space_group_IT_number            15

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, y, -z+1/2'
	'-x+1/2, -y+1/2, -z'
	'-x+1/2, y+1/2, -z+1/2'
	'x, -y, z+1/2'
	'x, y, z'
	'x+1/2, -y+1/2, z+1/2'
	'x+1/2, y+1/2, z'

_cell_length_a                    11.91383(28)
_cell_length_b                    6.87079(15)
_cell_length_c                    12.91089(34)
_cell_angle_alpha                 90
_cell_angle_beta                  118.0342(18)
_cell_angle_gamma                 90
_cell_volume                      932.849(42)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.61007(21)
_exptl_absorpt_coefficient_mu     18.66894(84)
_refine_ls_R_I_factor             0.01490

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
4C Phase
	CS_L(cspyrrhotite4H, 400.00000`_35.46383_LIMIT_MIN_400 
	min =400; max =2000;)
	Strain_L(spyrrhotite4H, 0.20000`_0.00565_LIMIT_MAX_0.2 
	min 0.0001 max 0.2)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1  Fe+2   8  0.126   0.0981  0.9908  1  0.570(23)
Fe3  Fe+2   8  0.256   0.1266  0.2462  1  0.570(23)
Fe5  Fe+2   8  0.3594  0.1401  0.5     1  0.570(23)
Fe7  Fe+2   4  0       0.3931  0.25    1  0.570(23)
S1   S      8  0.8957  0.1228  0.8755  1  0.300(24)
S2   S      8  0.3531  0.1251  0.1234  1  0.300(24)
S3   S      8  0.8601  0.1254  0.1378  1  0.300(24)
S4   S      8  0.6024  0.1241  0.6206  1  0.300(24)

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


#=============================================================================
data_(5Ca2)_Pyrrhotite_4C_Strained
#=============================================================================

_pd_block_id      2010-05-12T23:53|Pyrrhotite4C-Strained|A.Elliot|5Ca2

_chemical_name_mineral            'Pyrrhotite 4C'
_chemical_formula_sum             'Fe7 S8'        
_chemical_formula_weight          647.435

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
#_citation_journal_id_ISSN
_citation_special_details
; Structure and magnetism in synthetic pyrrhotite Fe7S8: a 
powder neutron-diffraction study
;
'014415-1' '014415-12' 2004 'Condens. Matter' 70
; citation relates to source of pyrrhotite 4C structure model 
(see ICSD#151766) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'C 1 2/c 1'
_space_group_name_Hall            '-C 2yc'
_space_group_IT_number            15

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, y, -z+1/2'
	'-x+1/2, -y+1/2, -z'
	'-x+1/2, y+1/2, -z+1/2'
	'x, -y, z+1/2'
	'x, y, z'
	'x+1/2, -y+1/2, z+1/2'
	'x+1/2, y+1/2, z'

_cell_length_a                    11.9380(10)
_cell_length_b                    6.85191(45)
_cell_length_c                    12.94671(98)
_cell_angle_alpha                 90
_cell_angle_beta                  117.8317(53)
_cell_angle_gamma                 90
_cell_volume                      936.51(14)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.59203(64)
_exptl_absorpt_coefficient_mu     18.5959(26)
_refine_ls_R_I_factor             0.01191

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
4C Strained Phase
	CS_L(cspyrrhotite4, 99.05673`_6.02077_LIMIT_MIN_50 
	min =50; max =1000;)
	Strain_L(spyrrhotite4, 0.46149`_0.01537 min 0.0001 max 1)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe+2   8  0.126   0.0981  0.9908  1  0.570(23)
Fe3 Fe+2   8  0.256   0.1266  0.2462  1  0.570(23)
Fe5 Fe+2   8  0.3594  0.1401  0.5     1  0.570(23)
Fe7 Fe+2   4  0       0.3931  0.25    1  0.570(23)
S1  S      8  0.8957  0.1228  0.8755  1  0.300(24)
S2  S      8  0.3531  0.1251  0.1234  1  0.300(24)
S3  S      8  0.8601  0.1254  0.1378  1  0.300(24)
S4  S      8  0.6024  0.1241  0.6206  1  0.300(24)

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


#=============================================================================
data_(5Ca2)_Arsenopyrite
#=============================================================================

_pd_block_id      2010-05-13T00:02|Arsenopyrite|A.Elliot|5Ca2

_chemical_name_mineral            'Arsenopyrite'
_chemical_formula_sum             'As Fe S'        
_chemical_formula_weight          162.832

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Arsenopyrite crystal-chemical relations
;
1448 1469 1961 'Am. Mineral.' 46 '0003-004X'
; citation relates to source of Arsenopyrite structure model 
(see ICSD#43508) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   As      As      32.625    2.687    'Default dataset used by TOPAS R3'
   Fe      Fe      26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       triclinic 
_space_group_name_H-M_alt         'P -1'  
_space_group_name_Hall            '-P 1'
_space_group_IT_number            2

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'x, y, z'

_cell_length_a                    5.74339(61)
_cell_length_b                    5.66981(53)
_cell_length_c                    5.78711(64)
_cell_angle_alpha                 90
_cell_angle_beta                  112.191(12)
_cell_angle_gamma                 90
_cell_volume                      174.492(35)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     6.1984(13)
_exptl_absorpt_coefficient_mu     42.0235(83)
_refine_ls_R_I_factor             0.02067

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Arsenopyrite Phase
	CS_L(csarsenopyrite, 200.00000`_29.16779_LIMIT_MIN_200 
	min =200; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1  Fe   2  0.272  0      0.289  1  1
Fe2  Fe   2  0.275  0.502  0.787  1  1
As1  As   2  0.154  0.371  0.363  1  1
As2  As   2  0.155  0.129  0.863  1  1
S1   S    2  0.346  0.63   0.175  1  1
S2   S    2  0.343  0.869  0.675  1  1

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


#=============================================================================
data_(5Ca2)_Chalcopyrite
#=============================================================================

_pd_block_id      2010-05-13T00:08|Chalcopyrite|A.Elliot|5Ca2

_chemical_name_mineral            'Chalcopyrite'
_chemical_formula_sum             'Cu Fe S2'    
_chemical_formula_weight          183.521

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; The crystal structure refinement of chalcopyrite, CuFeS2
;
579 585 1973 'Acta Cryst.' 'B29' '0567-7408'
; citation relates to source of Chalcopyrite structure model 
(see ICSD#2518) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Cu2+    Cu2+    29.257    1.678    'Default dataset used by TOPAS R3'
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       tetragonal
_space_group_name_H-M_alt         'I -4 2 d'   
_space_group_name_Hall            'I -4 2bw'
_space_group_IT_number            122

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

_cell_length_a                    5.2888(4)
_cell_length_b                    5.2888(4)
_cell_length_c                    10.4221(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      291.521(50)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.18153(71)
_exptl_absorpt_coefficient_mu     20.1952(35)
_refine_ls_R_I_factor             0.01587

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Chalcopyrite Phase
	CS_L(cschalcopyrite, 215.77551`_23.42525_LIMIT_MIN_100 
	min =100; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu  Cu+2   4  0       0     0      1  0.0184  0.0184  
0.0197  0  0  0
Fe  Fe+2   4  0       0     0.5    1  0.0117  0.0117  
0.0118  0  0  0
S   S      8  0.2574  0.25  0.125  1  0.0113  0.0132  
0.0136  0  0  0.0014

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


#=============================================================================
data_(5Ca2)_Cassiterite
#=============================================================================

_pd_block_id      2010-05-13T00:17|Cassiterite|A.Elliot|5Ca2


_chemical_name_mineral            'Cassiterite'
_chemical_formula_sum             'O2 Sn'        
_chemical_formula_weight          150.709

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; High temperature structures of the rutile-type oxides, TiO2 and SnO2
;
219 223 1984 'J. Ceram. Soc. Jpn.' 92 '1882-0743'
; citation relates to source of Cassiterite structure model 
(see ICSD#39173) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   O       O2-       8.016     0.0086    'Default dataset used by TOPAS R3'
   Sn      Sn4+      49.635    1.856     'Default dataset used by TOPAS R3'

_space_group_crystal_system       tetragonal    
_space_group_name_H-M_alt         'P 42/m n m'   
_space_group_name_Hall            '-P 4n 2n'
_space_group_IT_number            136

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y, z'
	'-x+1/2, y+1/2, -z+1/2'
	'-x+1/2, y+1/2, z+1/2'
	'-y, -x, -z'
	'-y, -x, z'
	'-y+1/2, x+1/2, -z+1/2'
	'-y+1/2, x+1/2, z+1/2'
	'y, x, -z'
	'y, x, z'
	'y+1/2, -x+1/2, -z+1/2'
	'y+1/2, -x+1/2, z+1/2'
	'x, y, -z'
	'x, y, z'
	'x+1/2, -y+1/2, -z+1/2'
	'x+1/2, -y+1/2, z+1/2'

_cell_length_a                    4.73570(16)
_cell_length_b                    4.73570(16)
_cell_length_c                    3.18732(22)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      71.4816(69)
_cell_formula_units_Z             2
_exptl_crystal_density_diffrn     7.00195(67)
_exptl_absorpt_coefficient_mu     25.9276(25)
_refine_ls_R_I_factor             0.02054

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Cassiterite Phase
	CS_L(cscassiterite, 167.72958`_10.81737_LIMIT_MIN_100 
	min =100; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn  Sn+4   2  0       0       0  1  0.0035  0.0035  0.0041  
-0.00026  0  0
O   O-2    4  0.3053  0.3053  0  1  0.0061  0.0061  
0.0054  -0.0037   0  0

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


#=============================================================================
data_(5Ca2)_Fluorapatite
#=============================================================================

_pd_block_id      2010-05-13T00:23|Fluorapatite|A.Elliot|5Ca2

_chemical_name_mineral            'Fluorapatite'
_chemical_formula_sum             'Ca5 F O12 P3'    
_chemical_formula_weight          504.302

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Structural disorder in hydoxyapatite
;
123 148 1992 'Z. Kristallogr.' 199 '0044-2968'
; citation relates to source of Fluorapatite structure model 
(see ICSD#56313) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Ca    Ca2+    20.279    0.420      'Default dataset used by TOPAS R3'
   F     F-      9.025     0.014      'Default dataset used by TOPAS R3'
   O     O2-     8.016     0.0086     'Default dataset used by TOPAS R3'
   P     P       15.133    0.130      'Default dataset used by TOPAS R3'

_space_group_crystal_system       hexagonal   
_space_group_name_H-M_alt         'P 63/m' 
_space_group_name_Hall            '-P 6c'
_space_group_IT_number            176

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y, z+1/2'
	'-x+y, -x, -z+1/2'
	'-x+y, -x, z'
	'-y, x-y, -z+1/2'
	'-y, x-y, z'
	'y, -x+y, -z'
	'y, -x+y, z+1/2'
	'x-y, x, -z'
	'x-y, x, z+1/2'
	'x, y, -z+1/2'
	'x, y, z'

_cell_length_a                    9.37245(49)
_cell_length_b                    9.37245(49)
_cell_length_c                    6.88302(63)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      523.620(73)
_cell_formula_units_Z             2
_exptl_crystal_density_diffrn     3.19855(44)
_exptl_absorpt_coefficient_mu     4.75698(66)
_refine_ls_R_I_factor             0.01652

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Fluorapatite Phase
	CS_L(csfluorapatite, 126.06661`_8.41148_LIMIT_MIN_100 
	min =100; max =2000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1  Ca+2  4   0.3333333  0.6666667  0.00112  1  0.01369  
0.01369  0.0078   0.00685  0        0
Ca2  Ca+2  6   0.24186    0.99288    0.25     1  0.01311  
0.01032  0.00923  0.00560  0        0
P    P     6   0.39845    0.36896    0.25     1  0.0085   0.00751  
0.0072   0.0045   0        0
O1   O-2   6   0.32694    0.48444    0.25     1  0.0166   
0.0129   0.0131   0.0109   0        0
O2   O-2   6   0.5876     0.4665     0.25     1  0.009    0.0123   
0.0211   0.0044   0        0
O3   O-2   12  0.3411     0.2571     0.07076  1  0.0281   0.0152   
0.0107   0.0136   -0.0074  -0.0048
F    F-1   2   0          0          0.25     1  0.0119   0.0119   0.043    
0.00595  0        0

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


#=============================================================================
data_(5Ca2)_Foitite
#=============================================================================

_pd_block_id      2010-05-13T00:31|Foitite|A.Elliot|5Ca2

_chemical_name_mineral            'Foitite'
_chemical_formula_sum             
'Al6.89 B3 Fe1.60 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6'
_chemical_formula_weight          993.856

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Foitite, ((Fe2+)2 (Al,Fe3+)) Al6 Si6 O18 (B O3)3 (OH)4, a new alkali-
deficient tourmaline: description and crystal structure
;
1299 1303 1993 'Am. Mineral.' 78 '0003-004X'
; citation relates to source of Foitite structure model 
(see ICSD#74012) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Al    Al3+    13.084    0.070       'Default dataset used by TOPAS R3'
   B     B       5.002     0.0010      'Default dataset used by TOPAS R3'
   Fe    Fe2+    26.368    1.116       'Default dataset used by TOPAS R3'
   Li    Li+     3.000     0.000078    'Default dataset used by TOPAS R3'
   Mg    Mg2+    12.067    0.052       'Default dataset used by TOPAS R3'
   Mn    Mn2+    25.373    0.965       'Default dataset used by TOPAS R3'
   Na    Na+     11.049    0.034       'Default dataset used by TOPAS R3'
   O     O2-     8.016     0.0086      'Default dataset used by TOPAS R3'
   Si    Si4+    14.088    0.095       'Default dataset used by TOPAS R3'

_space_group_crystal_system       trigonal  
_space_group_name_H-M_alt         'R 3 m'   
_space_group_name_Hall            'R 3 -2"'
_space_group_IT_number            160

loop_
_symmetry_equiv_pos_as_xyz
	'-x+y, -x, z'
	'-x+y, y, z'
	'-x+y+1/3, -x-1/3, z-1/3'
	'-x+y+1/3, y-1/3, z-1/3'
	'-x+y-1/3, -x+1/3, z+1/3'
	'-x+y-1/3, y+1/3, z+1/3'
	'-y, -x, z'
	'-y, x-y, z'
	'-y+1/3, -x-1/3, z-1/3'
	'-y+1/3, x-y-1/3, z-1/3'
	'-y-1/3, -x+1/3, z+1/3'
	'-y-1/3, x-y+1/3, z+1/3'
	'x, y, z'
	'x, x-y, z'
	'x+1/3, y-1/3, z-1/3'
	'x+1/3, x-y-1/3, z-1/3'
	'x-1/3, y+1/3, z+1/3'
	'x-1/3, x-y+1/3, z+1/3'

_cell_length_a                    15.9607(30)
_cell_length_b                    15.9607(30)
_cell_length_c                    7.1900(22)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1586.22(76)
_cell_formula_units_Z             3
_exptl_crystal_density_diffrn     3.1213(15)
_exptl_absorpt_coefficient_mu     3.1150(15)
_refine_ls_R_I_factor             0.01414

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Foitite Phase
	CS_L(csfoitite, 50.00000`_4.49413_LIMIT_MIN_50 
	min =50; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na   Na+1   3   0        0        0.8408   0.25    0.0282  0.0282  
0.0237  0.0141   0        0
Al1  Al+3   9   0.06223  0.93777  0.4485   0.3333  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Fe1  Fe+2   9   0.06223  0.93777  0.4485   0.4967  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Mn   Mn+2   9   0.06223  0.93777  0.4485   0.08    0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Mg   Mg+2   9   0.06223  0.93777  0.4485   0.0167  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Li   Li+1   9   0.06223  0.93777  0.4485   0.0733  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Al2  Al+3   18  0.26151  0.29827  0.4623   0.9817  0.0069  
0.0061  0.0056  0.0033   -0.0005  -0.0003
Fe2  Fe+3   18  0.26151  0.29827  0.4623   0.0183  0.0069  
0.0061  0.0056  0.0033   -0.0005  -0.0003
Si   Si+4   18  0.18988  0.19193  0.073    1       0.0046  0.0047  
0.0056  0.0021   0.0003   0.0002
B    B      9   0.88981  0.11019  0.6177   1       0.0088  0.0088  
0.0073  0.0038   -0.0002  0.0002
O1   O-2    3   0        0        0.2931   1       0.0432  0.0432  
0.0075  0.0216   0        0
O2   O-2    9   0.93776  0.06224  0.5853   1       0.0303  0.0303  
0.0121  0.0253   0.0001   -0.0001
O3   O-2    9   0.13427  0.86573  0.5649   1       0.0104  0.0104  
0.0058  0.0002   0.0007   -0.0007
O4   O-2    9   0.90631  0.09369  0.0058   1       0.0076  0.0076  
0.0085  0.0008   -0.0005  0.0005
O5   O-2    9   0.09452  0.90548  -0.0179  1       0.0074  0.0074  
0.0079  -0.0002  -0.0009  0.0009
O6   O-2    18  0.18786  0.19831  0.2977   1       0.0085  0.0076  
0.0050  0.0024   0.0006   -0.0003
O7   O-2    18  0.28601  0.28512  -0.0066  1       0.0056  0.0064  
0.0078  0.0014   0.0017   0.0004
O8   O-2    18  0.27138  0.21049  0.6319   1       0.0117  0.0073  
0.0093  0.0058   -0.0030  -0.0008

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


#=============================================================================
data_(5Ca2)_Siderite
#=============================================================================

_pd_block_id      2010-05-13T00:35|Siderite|A.Elliot|5Ca2

_chemical_name_mineral            'Siderite'
_chemical_formula_sum             'C Fe O3'
_chemical_formula_weight          115.854    

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Crystal structure refinements of Magnesite, Calcite, Rhodochrosite,
Siderite, Smithonite, and Dolomite, with the discussion of some
aspects of the stereochemistry of Calcite type carbonates
;
233 243 1981 'Z. Kristallogr.' 156 '0044-2968'
; citation relates to source of Siderite structure model (see ICSD#100678) 
used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   C       C       6.005     0.0023     'Default dataset used by TOPAS R3'
   Fe2+    Fe2+    26.368    1.116      'Default dataset used by TOPAS R3'
   O       O2-     8.016     0.0086     'Default dataset used by TOPAS R3'

_space_group_crystal_system       trigonal  
_space_group_name_H-M_alt         'r-3ch'
_space_group_IT_number            167

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -x+y, -z+1/2'
	'-x, -y, -z'
	'-x+1/3, -x+y-1/3, -z+1/6'
	'-x+1/3, -y-1/3, -z-1/3'
	'-x-1/3, -x+y+1/3, -z-1/6'
	'-x-1/3, -y+1/3, -z+1/3'
	'-x+y, -x, z'
	'-x+y, y, z+1/2'
	'-x+y+1/3, -x-1/3, z-1/3'
	'-x+y+1/3, y-1/3, z+1/6'
	'-x+y-1/3, -x+1/3, z+1/3'
	'-x+y-1/3, y+1/3, z-1/6'
	'-y, -x, z+1/2'
	'-y, x-y, z'
	'-y+1/3, -x-1/3, z+1/6'
	'-y+1/3, x-y-1/3, z-1/3'
	'-y-1/3, -x+1/3, z-1/6'
	'-y-1/3, x-y+1/3, z+1/3'
	'y, -x+y, -z'
	'y, x, -z+1/2'
	'y+1/3, -x+y-1/3, -z-1/3'
	'y+1/3, x-1/3, -z+1/6'
	'y-1/3, -x+y+1/3, -z+1/3'
	'y-1/3, x+1/3, -z-1/6'
	'x-y, -y, -z+1/2'
	'x-y, x, -z'
	'x-y+1/3, -y-1/3, -z+1/6'
	'x-y+1/3, x-1/3, -z-1/3'
	'x-y-1/3, -y+1/3, -z-1/6'
	'x-y-1/3, x+1/3, -z+1/3'
	'x, y, z'
	'x, x-y, z+1/2'
	'x+1/3, y-1/3, z-1/3'
	'x+1/3, x-y-1/3, z+1/6'
	'x-1/3, y+1/3, z+1/3'
	'x-1/3, x-y+1/3, z-1/6'

_cell_length_a                    4.68658(24)
_cell_length_b                    4.68658(24)
_cell_length_c                    15.3832(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      292.610(38)
_cell_formula_units_Z             6
_exptl_crystal_density_diffrn     3.94484(50)
_exptl_absorpt_coefficient_mu     11.1571(15)
_refine_ls_R_I_factor             0.01728

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Siderite Phase
	CS_L(csSiderite, 200.00000`_18.29319_LIMIT_MIN_200 
	min =200; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe  Fe+2  6   0        0  0     1  0.00580  0.00580  0.00514  
0.00290  0         0
C   C     6   0        0  0.25  1  0.00571  0.00571  0.00511  
0.00285  0         0
O   O-2   18  0.27427  0  0.25  1  0.00586  0.00850  0.00915  
0.00425  -0.00077  -0.00154

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

#+++++++++++++++
#+++++++++++++++

#=============================================================================
data_(5Ca3)_LaB6
#=============================================================================

_pd_block_id      2010-05-13T00:45|LaB6|A.Elliot|5Ca3

_chemical_name_common             'Lanthanum Hexaboride'
_chemical_formula_sum             'B6 La'
_chemical_formula_weight          203.772

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; X-ray structural investigation of single crystals of lanthanum, 
cerium, and samarium hexaborides
;
803 805 1986 'Kristallografiya' 31 '0023-4761'
; citation relates to source of LaB6 structure model (see ICSD#40947) 
used in the present refinement to model SRM660a 
;


loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   La    La      57.085    3.411    'Default dataset used by TOPAS R3'
   B     B       5.002     0.0010    'Default dataset used by TOPAS R3'

_space_group_crystal_system       cubic        
_space_group_name_H-M_alt         'P m -3 m'   
_space_group_name_Hall            '-P 4 2 3'
_space_group_IT_number            221

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y, z'
	'-x, -z, -y'
	'-x, -z, y'
	'-x, z, -y'
	'-x, z, y'
	'-x, y, -z'
	'-x, y, z'
	'-y, -x, -z'
	'-y, -x, z'
	'-y, -z, -x'
	'-y, -z, x'
	'-y, z, -x'
	'-y, z, x'
	'-y, x, -z'
	'-y, x, z'
	'-z, -x, -y'
	'-z, -x, y'
	'-z, -y, -x'
	'-z, -y, x'
	'-z, y, -x'
	'-z, y, x'
	'-z, x, -y'
	'-z, x, y'
	'z, -x, -y'
	'z, -x, y'
	'z, -y, -x'
	'z, -y, x'
	'z, y, -x'
	'z, y, x'
	'z, x, -y'
	'z, x, y'
	'y, -x, -z'
	'y, -x, z'
	'y, -z, -x'
	'y, -z, x'
	'y, z, -x'
	'y, z, x'
	'y, x, -z'
	'y, x, z'
	'x, -y, -z'
	'x, -y, z'
	'x, -z, -y'
	'x, -z, y'
	'x, z, -y'
	'x, z, y'
	'x, y, -z'
	'x, y, z'

_cell_length_a                    4.15706(1)
_cell_length_b                    4.15706(1)
_cell_length_c                    4.15706(1)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      71.8388(4)
_cell_formula_units_Z             1
_exptl_crystal_density_diffrn     4.71028(2)
_exptl_absorpt_coefficient_mu     21.62738(11)
_refine_ls_R_I_factor             0.02146

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
LaB6 Phase
	CS_L(@, 3613.51461`_119.22568 min 1000 max 50000)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 La   1  0            0    0    1  0.00338(5)  0.00338(5)  
0.00338(5)  0 0 0
B1  B    6  0.19854(40)  0.5  0.5  1  0.00534(94) 0.00000(45) 
0.00000(45) 0 0 0 

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


#=============================================================================
data_(5Ca3)_Silicon
#=============================================================================

_pd_block_id      2010-05-13T00:48|Si|A.Elliot|5Ca3

_chemical_name_mineral            'Silicon'
_chemical_formula_sum             'Si'       
_chemical_formula_weight          28.086

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Lattice parameters, coefficients of thermal expansion and 
atomic weights of purest silicon and germanium
;
330 334 1952 'J. Appl. Phys.' 23 3 '0021-8979'
; citation relates to source of Si structure model (see ICSD#76268) 
used in the present refinement to model SRM640b
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Si    Si    14.088    0.095    'Default dataset used by TOPAS R3'

_space_group_crystal_system       cubic        
_space_group_name_H-M_alt         'Fd-3m'
_space_group_IT_number            227

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

_cell_length_a                    5.43096(6)
_cell_length_b                    5.43096(6)
_cell_length_c                    5.43096(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      160.1879(53)
_cell_formula_units_Z             8
_exptl_crystal_density_diffrn     2.32911(8)
_exptl_absorpt_coefficient_mu     2.401614(80)
_refine_ls_R_I_factor             0.06251

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Si Phase
	CS_L(csSilicon, 733.99848`_23.26320 min =100; max =2000;)
	Strain_L(sSilicon, 0.00384`_0.00080_LIMIT_MIN_0.0001)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1  Si   8  0  0  0  1  0.00226(19)  0.00226(19)  0.00226(19)  0  0  0

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


#=============================================================================
data_Pyrrhotite_5C_a3_Strained
#=============================================================================

_pd_block_id      2010-05-13T00:58|5Ca3-Strained|A.Elliot|5Ca3

_chemical_name_mineral            'Pyrrhotite 5C'
_chemical_formula_sum             'Fe9 S10'         
_chemical_formula_weight          823.255        

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'P 21/c'        
_space_group_name_Hall            '-P 2ybc'
_space_group_IT_number            14

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'

_cell_length_a                    6.88904(35)
_cell_length_b                    28.66859(55)
_cell_length_c                    6.88286(32)
_cell_angle_alpha                 90
_cell_angle_beta                  119.8690(30)
_cell_angle_gamma                 90
_cell_volume                      1178.790(91)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.63897(36)
_exptl_absorpt_coefficient_mu     18.9152(15)
_refine_ls_R_I_factor             0.01183

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
5Ca3 Strained Phase
	CS_L(cspyrrhotite5, 418.48965`_25.62753 min =100; 
	max =1000;)
	Strain_L(spyrrhotite5, 0.26470`_0.00288 min 0.0001 
	max 1)
	CS_G(cspyrrhotite5, 418.48965`_25.62753_LIMIT_MIN_100 
	min =100; max =1000;)
	Strain_G(spyrrhotite5, 0.26470`_0.00288 min 0.0001 max 1)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1   Fe+2   4  0.25       0     0          1    1.864(10)
Fe2   Fe+2   4  0.25       0.1   0          0.5  1.864(10)
Fe3   Fe+2   4  0.25       0.2   0          0.5  1.864(10)
Fe4   Fe+2   4  0.25       0.3   0          1    1.864(10)
Fe5   Fe+2   4  0.25       0.4   0          1    1.864(10)
Fe6   Fe+2   4  0.25       0.5   0          1    1.864(10)
Fe7   Fe+2   4  0.25       0.6   0          1    1.864(10)
Fe8   Fe+2   4  0.25       0.7   0          1    1.864(10)
Fe9   Fe+2   4  0.25       0.8   0          1    1.864(10)
Fe10  Fe+2   4  0.25       0.9   0          1    1.864(10)
S1    S      4  0.9166667  0.05  0.3333333  1    0.695(10)
S2    S      4  0.5833333  0.15  0.6666667  1    0.695(10)
S3    S      4  0.9166667  0.25  0.3333333  1    0.695(10)
S4    S      4  0.5833333  0.35  0.6666667  1    0.695(10)
S5    S      4  0.9166667  0.45  0.3333333  1    0.695(10)
S6    S      4  0.5833333  0.55  0.6666667  1    0.695(10)
S7    S      4  0.9166667  0.65  0.3333333  1    0.695(10)
S8    S      4  0.5833333  0.75  0.6666667  1    0.695(10)
S9    S      4  0.9166667  0.85  0.3333333  1    0.695(10)
S10   S      4  0.5833333  0.95  0.6666667  1    0.695(10)

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


#=============================================================================
data_(5Ca3)_Pyrrhotite_4C
#=============================================================================

_pd_block_id      2010-05-13T01:02|Pyrrhotite4C|A.Elliot|5Ca3

_chemical_name_mineral            'Pyrrhotite 4C'
_chemical_formula_sum             'Fe7 S8'        
_chemical_formula_weight          647.435

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
#_citation_journal_id_ISSN
_citation_special_details
; Structure and magnetism in synthetic pyrrhotite Fe7S8: 
a powder neutron-diffraction study
;
'014415-1' '014415-12' 2004 'Condens. Matter' 70
; citation relates to source of pyrrhotite 4C structure model 
(see ICSD#151766) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'C 1 2/c 1'
_space_group_name_Hall            '-C 2yc'
_space_group_IT_number            15

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, y, -z+1/2'
	'-x+1/2, -y+1/2, -z'
	'-x+1/2, y+1/2, -z+1/2'
	'x, -y, z+1/2'
	'x, y, z'
	'x+1/2, -y+1/2, z+1/2'
	'x+1/2, y+1/2, z'

_cell_length_a                    11.91356(28)
_cell_length_b                    6.87062(15)
_cell_length_c                    12.91102(34)
_cell_angle_alpha                 90
_cell_angle_beta                  118.0336(18)
_cell_angle_gamma                 90
_cell_volume                      932.819(42)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.61022(21)
_exptl_absorpt_coefficient_mu     18.66954(84)
_refine_ls_R_I_factor             0.01498

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
4C Phase
	CS_L(cspyrrhotite4H, 400.00000`_35.61229_LIMIT_MIN_400 
	min =400; max =2000;)
	Strain_L(spyrrhotite4H, 0.20000`_0.00568_LIMIT_MAX_0.2 
	min 0.0001 max 0.2)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1  Fe+2   8  0.126   0.0981  0.9908  1  0.564(23)
Fe3  Fe+2   8  0.256   0.1266  0.2462  1  0.564(23)
Fe5  Fe+2   8  0.3594  0.1401  0.5     1  0.564(23)
Fe7  Fe+2   4  0       0.3931  0.25    1  0.564(23)
S1   S      8  0.8957  0.1228  0.8755  1  0.301(25)
S2   S      8  0.3531  0.1251  0.1234  1  0.301(25)
S3   S      8  0.8601  0.1254  0.1378  1  0.301(25)
S4   S      8  0.6024  0.1241  0.6206  1  0.301(25)

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


#=============================================================================
data_(5Ca3)_Pyrrhotite_4C_Strained
#=============================================================================

_pd_block_id      2010-05-13T01:07|Pyrrhotite4C-Strained|A.Elliot|5Ca3

_chemical_name_mineral            'Pyrrhotite 4C'
_chemical_formula_sum             'Fe7 S8'        
_chemical_formula_weight          647.435

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
#_citation_journal_id_ISSN
_citation_special_details
; Structure and magnetism in synthetic pyrrhotite Fe7S8: 
a powder neutron-diffraction study
;
'014415-1' '014415-12' 2004 'Condens. Matter' 70
; citation relates to source of pyrrhotite 4C structure model 
(see ICSD#151766) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       monoclinic        
_space_group_name_H-M_alt         'C 1 2/c 1'
_space_group_name_Hall            '-C 2yc'
_space_group_IT_number            15

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, y, -z+1/2'
	'-x+1/2, -y+1/2, -z'
	'-x+1/2, y+1/2, -z+1/2'
	'x, -y, z+1/2'
	'x, y, z'
	'x+1/2, -y+1/2, z+1/2'
	'x+1/2, y+1/2, z'

_cell_length_a                    11.9381(11)
_cell_length_b                    6.85202(45)
_cell_length_c                    12.9461(10)
_cell_angle_alpha                 90
_cell_angle_beta                  117.8311(54)
_cell_angle_gamma                 90
_cell_volume                      936.50(14)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.59211(65)
_exptl_absorpt_coefficient_mu     18.5962(27)
_refine_ls_R_I_factor             0.01202

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
4C Strained Phase
	CS_L(cspyrrhotite4, 100.18047`_6.24959_LIMIT_MIN_50 
	min =50; max =1000;)
	Strain_L(spyrrhotite4, 0.46709`_0.01562 min 0.0001 max 1)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe+2   8  0.126   0.0981  0.9908  1  0.564(23)
Fe3 Fe+2   8  0.256   0.1266  0.2462  1  0.564(23)
Fe5 Fe+2   8  0.3594  0.1401  0.5     1  0.564(23)
Fe7 Fe+2   4  0       0.3931  0.25    1  0.564(23)
S1  S      8  0.8957  0.1228  0.8755  1  0.301(25)
S2  S      8  0.3531  0.1251  0.1234  1  0.301(25)
S3  S      8  0.8601  0.1254  0.1378  1  0.301(25)
S4  S      8  0.6024  0.1241  0.6206  1  0.301(25)

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


#=============================================================================
data_(5Ca3)_Arsenopyrite
#=============================================================================

_pd_block_id      2010-05-13T01:10|Arsenopyrite|A.Elliot|5Ca3

_chemical_name_mineral            'Arsenopyrite'
_chemical_formula_sum             'As Fe S'        
_chemical_formula_weight          162.832

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Arsenopyrite crystal-chemical relations
;
1448 1469 1961 'Am. Mineral.' 46 '0003-004X'
; citation relates to source of Arsenopyrite structure model 
(see ICSD#43508) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   As      As      32.625    2.687    'Default dataset used by TOPAS R3'
   Fe      Fe      26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       triclinic 
_space_group_name_H-M_alt         'P -1'  
_space_group_name_Hall            '-P 1'
_space_group_IT_number            2

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'x, y, z'

_cell_length_a                    5.74336(61)
_cell_length_b                    5.66981(53)
_cell_length_c                    5.78711(63)
_cell_angle_alpha                 90
_cell_angle_beta                  112.190(11)
_cell_angle_gamma                 90
_cell_volume                      174.492(34)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     6.1984(13)
_exptl_absorpt_coefficient_mu     42.0234(82)
_refine_ls_R_I_factor             0.02071

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Arsenopyrite Phase
	CS_L(csarsenopyrite, 200.00000`_28.99096_LIMIT_MIN_200 
	min =200; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1  Fe   2  0.272  0      0.289  1  1
Fe2  Fe   2  0.275  0.502  0.787  1  1
As1  As   2  0.154  0.371  0.363  1  1
As2  As   2  0.155  0.129  0.863  1  1
S1   S    2  0.346  0.63   0.175  1  1
S2   S    2  0.343  0.869  0.675  1  1

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


#=============================================================================
data_(5Ca3)_Chalcopyrite
#=============================================================================

_pd_block_id      2010-05-13T01:13|Chalcopyrite|A.Elliot|5Ca3

_chemical_name_mineral            'Chalcopyrite'
_chemical_formula_sum             'Cu Fe S2'    
_chemical_formula_weight          183.521

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; The crystal structure refinement of chalcopyrite, CuFeS2
;
579 585 1973 'Acta Cryst.' 'B29' '0567-7408'
; citation relates to source of Chalcopyrite structure model 
(see ICSD#2518) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Cu2+    Cu2+    29.257    1.678    'Default dataset used by TOPAS R3'
   Fe2+    Fe2+    26.368    1.116    'Default dataset used by TOPAS R3'
   S       S       16.156    0.167    'Default dataset used by TOPAS R3'

_space_group_crystal_system       tetragonal
_space_group_name_H-M_alt         'I -4 2 d'   
_space_group_name_Hall            'I -4 2bw'
_space_group_IT_number            122

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

_cell_length_a                    5.2888(4)
_cell_length_b                    5.2888(4)
_cell_length_c                    10.4221(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      291.521(50)
_cell_formula_units_Z             4
_exptl_crystal_density_diffrn     4.18154(71)
_exptl_absorpt_coefficient_mu     20.1952(35)
_refine_ls_R_I_factor             0.01579

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Chalcopyrite Phase
	CS_L(cschalcopyrite, 217.60636`_23.76705_LIMIT_MIN_100 
	min =100; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu  Cu+2   4  0       0     0      1  0.0184  0.0184  0.0197  0  0  0
Fe  Fe+2   4  0       0     0.5    1  0.0117  0.0117  0.0118  0  0  0
S   S      8  0.2574  0.25  0.125  1  0.0113  0.0132  0.0136  0  0  0.0014

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


#=============================================================================
data_(5Ca3)_Cassiterite
#=============================================================================

_pd_block_id      2010-05-13T01:15|Cassiterite|A.Elliot|5Ca3


_chemical_name_mineral            'Cassiterite'
_chemical_formula_sum             'O2 Sn'        
_chemical_formula_weight          150.709

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; High temperature structures of the rutile-type oxides, TiO2 and SnO2
;
219 223 1984 'J. Ceram. Soc. Jpn.' 92 '1882-0743'
; citation relates to source of Cassiterite structure model 
(see ICSD#39173) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   O       O2-       8.016     0.0086    'Default dataset used by TOPAS R3'
   Sn      Sn4+      49.635    1.856     'Default dataset used by TOPAS R3'

_space_group_crystal_system       tetragonal    
_space_group_name_H-M_alt         'P 42/m n m'   
_space_group_name_Hall            '-P 4n 2n'
_space_group_IT_number            136

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y, z'
	'-x+1/2, y+1/2, -z+1/2'
	'-x+1/2, y+1/2, z+1/2'
	'-y, -x, -z'
	'-y, -x, z'
	'-y+1/2, x+1/2, -z+1/2'
	'-y+1/2, x+1/2, z+1/2'
	'y, x, -z'
	'y, x, z'
	'y+1/2, -x+1/2, -z+1/2'
	'y+1/2, -x+1/2, z+1/2'
	'x, y, -z'
	'x, y, z'
	'x+1/2, -y+1/2, -z+1/2'
	'x+1/2, -y+1/2, z+1/2'

_cell_length_a                    4.73576(16)
_cell_length_b                    4.73576(16)
_cell_length_c                    3.18726(22)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      71.4820(68)
_cell_formula_units_Z             2
_exptl_crystal_density_diffrn     7.00191(67)
_exptl_absorpt_coefficient_mu     25.9275(25)
_refine_ls_R_I_factor             0.02045

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Cassiterite Phase
	CS_L(cscassiterite, 168.96115`_10.93477_LIMIT_MIN_100 
	min =100; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn  Sn+4   2  0       0       0  1  0.0035  0.0035  
0.0041  -0.00026  0  0
O   O-2    4  0.3053  0.3053  0  1  0.0061  0.0061  
0.0054  -0.0037   0  0

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


#=============================================================================
data_(5Ca3)_Fluorapatite
#=============================================================================

_pd_block_id      2010-05-13T01:17|Fluorapatite|A.Elliot|5Ca3

_chemical_name_mineral            'Fluorapatite'
_chemical_formula_sum             'Ca5 F O12 P3'    
_chemical_formula_weight          504.302

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Structural disorder in hydoxyapatite
;
123 148 1992 'Z. Kristallogr.' 199 '0044-2968'
; citation relates to source of Fluorapatite structure model 
(see ICSD#56313) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Ca    Ca2+    20.279    0.420      'Default dataset used by TOPAS R3'
   F     F-      9.025     0.014      'Default dataset used by TOPAS R3'
   O     O2-     8.016     0.0086     'Default dataset used by TOPAS R3'
   P     P       15.133    0.130      'Default dataset used by TOPAS R3'

_space_group_crystal_system       hexagonal   
_space_group_name_H-M_alt         'P 63/m' 
_space_group_name_Hall            '-P 6c'
_space_group_IT_number            176

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y, z+1/2'
	'-x+y, -x, -z+1/2'
	'-x+y, -x, z'
	'-y, x-y, -z+1/2'
	'-y, x-y, z'
	'y, -x+y, -z'
	'y, -x+y, z+1/2'
	'x-y, x, -z'
	'x-y, x, z+1/2'
	'x, y, -z+1/2'
	'x, y, z'

_cell_length_a                    9.37243(49)
_cell_length_b                    9.37243(49)
_cell_length_c                    6.88313(63)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      523.626(73)
_cell_formula_units_Z             2
_exptl_crystal_density_diffrn     3.19851(44)
_exptl_absorpt_coefficient_mu     4.75692(66)
_refine_ls_R_I_factor             0.01657

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Fluorapatite Phase
	CS_L(csfluorapatite, 127.42550`_8.59005_LIMIT_MIN_100 
	min =100; max =2000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1  Ca+2  4   0.3333333  0.6666667  0.00112  1  0.01369  
0.01369  0.0078   0.00685  0        0
Ca2  Ca+2  6   0.24186    0.99288    0.25     1  0.01311  0.01032  
0.00923  0.00560  0        0
P    P     6   0.39845    0.36896    0.25     1  0.0085   0.00751  
0.0072   0.0045   0        0
O1   O-2   6   0.32694    0.48444    0.25     1  0.0166   0.0129   
0.0131   0.0109   0        0
O2   O-2   6   0.5876     0.4665     0.25     1  0.009    0.0123   
0.0211   0.0044   0        0
O3   O-2   12  0.3411     0.2571     0.07076  1  0.0281   0.0152   
0.0107   0.0136   -0.0074  -0.0048
F    F-1   2   0          0          0.25     1  0.0119   0.0119   0.043    
0.00595  0        0

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


#=============================================================================
data_(5Ca3)_Foitite
#=============================================================================

_pd_block_id      2010-05-13T01:20|Foitite|A.Elliot|5Ca3

_chemical_name_mineral            'Foitite'
_chemical_formula_sum             
'Al6.89 B3 Fe1.60 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6'
_chemical_formula_weight          993.856

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Foitite, ((Fe2+)2 (Al,Fe3+)) Al6 Si6 O18 (B O3)3 (OH)4, a new alkali-
deficient tourmaline: description and crystal structure
;
1299 1303 1993 'Am. Mineral.' 78 '0003-004X'
; citation relates to source of Foitite structure model 
(see ICSD#74012) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   Al    Al3+    13.084    0.070       'Default dataset used by TOPAS R3'
   B     B       5.002     0.0010      'Default dataset used by TOPAS R3'
   Fe    Fe2+    26.368    1.116       'Default dataset used by TOPAS R3'
   Li    Li+     3.000     0.000078    'Default dataset used by TOPAS R3'
   Mg    Mg2+    12.067    0.052       'Default dataset used by TOPAS R3'
   Mn    Mn2+    25.373    0.965       'Default dataset used by TOPAS R3'
   Na    Na+     11.049    0.034       'Default dataset used by TOPAS R3'
   O     O2-     8.016     0.0086      'Default dataset used by TOPAS R3'
   Si    Si4+    14.088    0.095       'Default dataset used by TOPAS R3'

_space_group_crystal_system       trigonal  
_space_group_name_H-M_alt         'R 3 m'   
_space_group_name_Hall            'R 3 -2"'
_space_group_IT_number            160

loop_
_symmetry_equiv_pos_as_xyz
	'-x+y, -x, z'
	'-x+y, y, z'
	'-x+y+1/3, -x-1/3, z-1/3'
	'-x+y+1/3, y-1/3, z-1/3'
	'-x+y-1/3, -x+1/3, z+1/3'
	'-x+y-1/3, y+1/3, z+1/3'
	'-y, -x, z'
	'-y, x-y, z'
	'-y+1/3, -x-1/3, z-1/3'
	'-y+1/3, x-y-1/3, z-1/3'
	'-y-1/3, -x+1/3, z+1/3'
	'-y-1/3, x-y+1/3, z+1/3'
	'x, y, z'
	'x, x-y, z'
	'x+1/3, y-1/3, z-1/3'
	'x+1/3, x-y-1/3, z-1/3'
	'x-1/3, y+1/3, z+1/3'
	'x-1/3, x-y+1/3, z+1/3'

_cell_length_a                    15.9608(30)
_cell_length_b                    15.9608(30)
_cell_length_c                    7.1900(22)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1586.24(76)
_cell_formula_units_Z             3
_exptl_crystal_density_diffrn     3.1212(15)
_exptl_absorpt_coefficient_mu     3.1150(15)
_refine_ls_R_I_factor             0.01414

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Foitite Phase
	CS_L(csfoitite, 50.00000`_4.48787_LIMIT_MIN_50 min =50; 
	max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na   Na+1   3   0        0        0.8408   0.25    0.0282  
0.0282  0.0237  0.0141   0        0
Al1  Al+3   9   0.06223  0.93777  0.4485   0.3333  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Fe1  Fe+2   9   0.06223  0.93777  0.4485   0.4967  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Mn   Mn+2   9   0.06223  0.93777  0.4485   0.08    0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Mg   Mg+2   9   0.06223  0.93777  0.4485   0.0167  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Li   Li+1   9   0.06223  0.93777  0.4485   0.0733  0.0060  
0.0060  0.0122  0.0021   0.0005   -0.0005
Al2  Al+3   18  0.26151  0.29827  0.4623   0.9817  0.0069  
0.0061  0.0056  0.0033   -0.0005  -0.0003
Fe2  Fe+3   18  0.26151  0.29827  0.4623   0.0183  0.0069  
0.0061  0.0056  0.0033   -0.0005  -0.0003
Si   Si+4   18  0.18988  0.19193  0.073    1       0.0046  0.0047  
0.0056  0.0021   0.0003   0.0002
B    B      9   0.88981  0.11019  0.6177   1       0.0088  0.0088  
0.0073  0.0038   -0.0002  0.0002
O1   O-2    3   0        0        0.2931   1       0.0432  0.0432  
0.0075  0.0216   0        0
O2   O-2    9   0.93776  0.06224  0.5853   1       0.0303  0.0303  
0.0121  0.0253   0.0001   -0.0001
O3   O-2    9   0.13427  0.86573  0.5649   1       0.0104  0.0104  
0.0058  0.0002   0.0007   -0.0007
O4   O-2    9   0.90631  0.09369  0.0058   1       0.0076  0.0076  
0.0085  0.0008   -0.0005  0.0005
O5   O-2    9   0.09452  0.90548  -0.0179  1       0.0074  0.0074  
0.0079  -0.0002  -0.0009  0.0009
O6   O-2    18  0.18786  0.19831  0.2977   1       0.0085  0.0076  
0.0050  0.0024   0.0006   -0.0003
O7   O-2    18  0.28601  0.28512  -0.0066  1       0.0056  0.0064  
0.0078  0.0014   0.0017   0.0004
O8   O-2    18  0.27138  0.21049  0.6319   1       0.0117  0.0073  
0.0093  0.0058   -0.0030  -0.0008

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


#=============================================================================
data_(5Ca3)_Siderite
#=============================================================================

_pd_block_id      2010-05-13T01:22|Siderite|A.Elliot|5Ca3

_chemical_name_mineral            'Siderite'
_chemical_formula_sum             'C Fe O3'
_chemical_formula_weight          115.854    

loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
#_citation_journal_issue
_citation_journal_id_ISSN
_citation_special_details
; Crystal structure refinements of Magnesite, Calcite, Rhodochrosite,
Siderite, Smithonite, and Dolomite, with the discussion of some
aspects of the stereochemistry of Calcite type carbonates
;
233 243 1981 'Z. Kristallogr.' 156 '0044-2968'
; citation relates to source of Siderite structure model 
(see ICSD#100678) used in the present refinement
;

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
   C       C       6.005     0.0023     'Default dataset used by TOPAS R3'
   Fe2+    Fe2+    26.368    1.116      'Default dataset used by TOPAS R3'
   O       O2-     8.016     0.0086     'Default dataset used by TOPAS R3'

_space_group_crystal_system       trigonal  
_space_group_name_H-M_alt         'r-3ch'
_space_group_IT_number            167

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -x+y, -z+1/2'
	'-x, -y, -z'
	'-x+1/3, -x+y-1/3, -z+1/6'
	'-x+1/3, -y-1/3, -z-1/3'
	'-x-1/3, -x+y+1/3, -z-1/6'
	'-x-1/3, -y+1/3, -z+1/3'
	'-x+y, -x, z'
	'-x+y, y, z+1/2'
	'-x+y+1/3, -x-1/3, z-1/3'
	'-x+y+1/3, y-1/3, z+1/6'
	'-x+y-1/3, -x+1/3, z+1/3'
	'-x+y-1/3, y+1/3, z-1/6'
	'-y, -x, z+1/2'
	'-y, x-y, z'
	'-y+1/3, -x-1/3, z+1/6'
	'-y+1/3, x-y-1/3, z-1/3'
	'-y-1/3, -x+1/3, z-1/6'
	'-y-1/3, x-y+1/3, z+1/3'
	'y, -x+y, -z'
	'y, x, -z+1/2'
	'y+1/3, -x+y-1/3, -z-1/3'
	'y+1/3, x-1/3, -z+1/6'
	'y-1/3, -x+y+1/3, -z+1/3'
	'y-1/3, x+1/3, -z-1/6'
	'x-y, -y, -z+1/2'
	'x-y, x, -z'
	'x-y+1/3, -y-1/3, -z+1/6'
	'x-y+1/3, x-1/3, -z-1/3'
	'x-y-1/3, -y+1/3, -z-1/6'
	'x-y-1/3, x+1/3, -z+1/3'
	'x, y, z'
	'x, x-y, z+1/2'
	'x+1/3, y-1/3, z-1/3'
	'x+1/3, x-y-1/3, z+1/6'
	'x-1/3, y+1/3, z+1/3'
	'x-1/3, x-y+1/3, z-1/6'

_cell_length_a                    4.68653(24)
_cell_length_b                    4.68653(24)
_cell_length_c                    15.3832(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      292.603(38)
_cell_formula_units_Z             6
_exptl_crystal_density_diffrn     3.94494(51)
_exptl_absorpt_coefficient_mu     11.1574(15)
_refine_ls_R_I_factor             0.01725

_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Siderite Phase
	CS_L(csSiderite, 200.00000`_18.31962_LIMIT_MIN_200 
	min =200; max =1000;)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe  Fe+2  6   0        0  0     1  0.00580  0.00580  0.00514  
0.00290  0         0
C   C     6   0        0  0.25  1  0.00571  0.00571  0.00511  
0.00285  0         0
O   O-2   18  0.27427  0  0.25  1  0.00586  0.00850  0.00915  
0.00425  -0.00077  -0.00154

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

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