data_XU2692_BG_H_publ

_pd_block_id
  2017-07-11T12:17|XU2692_BG_H|Fortes|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-07-11T12:17
_audit_author_name                     Fortes
_audit_update_record
; 2017-07-11T12:17  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

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

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_XU2692_BG_H_overall

_refine_ls_shift/su_max                0.03
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           45
_refine_ls_goodness_of_fit_all         16.84
_refine_ls_number_restraints           35
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2017-07-11T12:17|XU2692_BG_H_phase1|Fortes||
      2017-07-11T12:17|XU2692_BG_H_phase2|Fortes||
      2017-07-11T12:17|XU2692_BG_H_phase3|Fortes||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      2017-07-11T12:17|XU2692_BG_H_H_01|Fortes|XPert_pro

# Information for phase 1
data_XU2692_BG_H_phase_1

_pd_block_id
  2017-07-11T12:17|XU2692_BG_H_phase1|Fortes||

# Histograms for phase 1
loop_   _pd_block_diffractogram_id
  2017-07-11T12:17|XU2692_BG_H_H_01|Fortes|XPert_pro

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                         MS5-HP
_cell_length_a                         11.12524(13)
_cell_length_b                         5.18691(6)
_cell_length_c                         12.21796(14)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           705.045(11)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "P n a 21"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,+z+1/2 
       3 +x+1/2,-y+1/2,+z 
       4 -x,-y,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
S 
S1    0.68861(19) 0.0245(4)   0.1230(22)   1.0    Uiso   0.00145(17)   4
O 
O1    0.6679(5)    0.0756(11)   0.2421(22)   1.0    Uiso   0.00445(17)   4
O 
O2    0.7001(5)   -0.2611(8)    0.1073(23)   1.0    Uiso   0.00445(17)   4
O 
O3      0.5829(6)    0.1296(10)   0.0603(22)   1.0    Uiso   0.00445(17)   4
O 
O4      0.8034(5)    0.1524(10)   0.0877(24)   1.0     Uiso   0.00445(17)   4
Mg
Mg1     0.54627(29)  0.3006(5)    0.3308(23)   1.0     Uiso   0.00145(17)   4
O 
Ow1     0.4089(5)    0.4608(12)   0.4189(22)   1.0     Uiso   0.00445(17)   4
O 
Ow2     0.6051(5)    0.1101(10)   0.4737(22)   1.0   Uiso   0.00445(17)   4
O 
Ow3     0.6742(6)    0.5881(9)    0.3674(22)   1.0   Uiso   0.00445(17)   4
O 
Ow4     0.4908(4)    0.5372(10)   0.2041(23)   1.0   Uiso   0.00445(17)   4
O 
Ow5     0.4223(5)    0.0162(10)   0.2977(22)   1.0   Uiso   0.00445(17)   4
H 
H1a     0.42006      0.64363      0.4552       1.0   Uiso   0.015         4
H 
H1b     0.37651      0.37146      0.48267      1.0   Uiso   0.015         4
H 
H2a     0.67819      0.13273      0.51884      1.0   Uiso   0.015         4
H 
H2b     0.5443       0.01726      0.51217      1.0   Uiso   0.015         4
H 
H3a     0.68654      0.61788      0.44414      1.0   Uiso   0.015         4
H 
H3b     0.67549      0.75295      0.32909      1.0   Uiso   0.015         4
H 
H4a     0.56211      0.58877      0.15764      1.0   Uiso   0.015         4
H 
H4b     0.42644      0.46964      0.1585       1.0   Uiso   0.015         4
H 
H5a     0.44371     -0.16332      0.26478      1.0   Uiso   0.015         4
H 
H5b     0.33552     -0.00874      0.32091      1.0    Uiso   0.015         4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   S   4.0        
                   O  36.0        
                   Mg  4.0        
                   H  40.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "H10 Mg O9 S"
_chemical_formula_weight               210.44
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  S1        O1                1.497(5)  .      1_555  N
  S1        O2                1.499(4)  .      1_555  N
  S1        O3                1.505(6)  .      1_555  N
  S1        O4                1.502(6)  .      1_555  N
  O1        S1                1.497(5)  .      1_555  N
  O1        Mg1               2.090(6)  .      1_555  N
  O1        H3b              1.984(16)  .      1_545  N
  O2        S1                1.499(4)  .      1_555  N
  O2        H1b              1.836(23)  .      4_654  N
  O2        H2a              1.818(17)  .      2_644  N
  O2        H4a              1.828(11)  .      1_545  N
  O3        S1                1.505(6)  .      1_555  N
  O3        H1a              1.742(21)  .      4_664  N
  O3        H2b              1.711(11)  .      4_654  N
  O4        S1                1.502(6)  .      1_555  N
  O4        H3a              1.767(29)  .      2_644  N
  O4        H4b              1.738(15)  .      3_555  N
  Mg1       O1                2.090(6)  .      1_555  N
  Mg1       Ow1               2.046(6)  .      1_555  N
  Mg1       Ow2               2.111(6)  .      1_555  N
  Mg1       Ow3               2.109(6)  .      1_555  N
  Mg1       Ow4               2.069(6)  .      1_555  N
  Mg1       Ow5               2.059(6)  .      1_555  N
  Mg1       H1a              2.729(16)  .      1_555  N
  Mg1       H1b              2.673(19)  .      1_555  N
  Mg1       H2b              2.659(23)  .      1_555  N
  Mg1       H3a              2.657(14)  .      1_555  N
  Mg1       H3b             2.7518(30)  .      1_555  N
  Mg1       H4a              2.596(23)  .      1_555  N
  Mg1       H4b              2.641(22)  .      1_555  N
  Ow1       Mg1               2.046(6)  .      1_555  N
  Ow1       H1a              1.055(13)  .      1_555  N
  Ow1       H1b              0.976(21)  .      1_555  N
  Ow2       Mg1               2.111(6)  .      1_555  N
  Ow2       H2a              0.989(16)  .      1_555  N
  Ow2       H2b              0.954(14)  .      1_555  N
  Ow3       Mg1               2.109(6)  .      1_555  N
  Ow3       H3a              0.960(27)  .      1_555  N
  Ow3       H3b              0.975(14)  .      1_555  N
  Ow3       H5b              1.927(10)  .      3_555  N
  Ow4       Mg1               2.069(6)  .      1_555  N
  Ow4       H4a              1.012(16)  .      1_555  N
  Ow4       H4b              0.973(17)  .      1_555  N
  Ow4       H5a              1.799(12)  .      1_565  N
  Ow5       Mg1               2.059(6)  .      1_555  N
  Ow5       H5a              1.042(11)  .      1_555  N
  Ow5       H5b               1.015(8)  .      1_555  N
  H1a       O3               1.742(21)  .      4_665  N
  H1a       Mg1              2.729(16)  .      1_555  N
  H1a       Ow1              1.055(13)  .      1_555  N
  H1a       H1b           1.529810(10)  .      1_555  N
  H1b       O2               1.836(23)  .      4_655  N
  H1b       Mg1              2.673(19)  .      1_555  N
  H1b       Ow1              0.976(21)  .      1_555  N
  H1b       H1a           1.529810(10)  .      1_555  N
  H2a       O2               1.818(17)  .      2_655  N
  H2a       Ow2              0.989(16)  .      1_555  N
  H2a       H2b           1.607580(20)  .      1_555  N
  H2b       O3               1.711(11)  .      4_655  N
  H2b       Mg1              2.659(23)  .      1_555  N
  H2b       Ow2              0.954(14)  .      1_555  N
  H2b       H2a           1.607580(20)  .      1_555  N
  H3a       O4               1.767(29)  .      2_655  N
  H3a       Mg1              2.657(14)  .      1_555  N
  H3a       Ow3              0.960(27)  .      1_555  N
  H3a       H3b           1.575400(20)  .      1_555  N
  H3b       O1               1.984(16)  .      1_565  N
  H3b       Mg1             2.7518(30)  .      1_555  N
  H3b       Ow3              0.975(14)  .      1_555  N
  H3b       H3a           1.575400(20)  .      1_555  N
  H4a       O2               1.828(11)  .      1_565  N
  H4a       Mg1              2.596(23)  .      1_555  N
  H4a       Ow4              1.012(16)  .      1_555  N
  H4a       H4b           1.630990(20)  .      1_555  N
  H4b       O4               1.738(15)  .      3_455  N
  H4b       Mg1              2.641(22)  .      1_555  N
  H4b       Ow4              0.973(17)  .      1_555  N
  H4b       H4a           1.630990(20)  .      1_555  N
  H5a       Ow4              1.799(12)  .      1_545  N
  H5a       Ow5              1.042(11)  .      1_555  N
  H5a       H5b           1.600560(10)  .      1_555  N
  H5b       Ow3              1.927(10)  .      3_455  N
  H5b       Ow5               1.015(8)  .      1_555  N
  H5b       H5a           1.600560(10)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O1        S1        O2              108.18(31)      1_555  .      1_555  N
  O1        S1        O3                108.1(4)      1_555  .      1_555  N
  O1        S1        O4              109.34(32)      1_555  .      1_555  N
  O2        S1        O3                111.1(4)      1_555  .      1_555  N
  O2        S1        O4              109.12(34)      1_555  .      1_555  N
  O3        S1        O4              111.02(30)      1_555  .      1_555  N
  S1        O1        Mg1               134.6(4)      1_555  .      1_555  N
  O1        Mg1       Ow1             169.54(30)      1_555  .      1_555  N
  O1        Mg1       Ow2              88.09(24)      1_555  .      1_555  N
  O1        Mg1       Ow3              93.89(26)      1_555  .      1_555  N
  O1        Mg1       Ow4              97.86(27)      1_555  .      1_555  N
  O1        Mg1       Ow5              86.08(25)      1_555  .      1_555  N
  Ow1       Mg1       Ow2              89.24(27)      1_555  .      1_555  N
  Ow1       Mg1       Ow3              96.06(26)      1_555  .      1_555  N
  Ow1       Mg1       Ow4              85.96(23)      1_555  .      1_555  N
  Ow1       Mg1       Ow5              83.91(27)      1_555  .      1_555  N
  Ow2       Mg1       Ow3              86.91(27)      1_555  .      1_555  N
  Ow2       Mg1       Ow4             171.48(29)      1_555  .      1_555  N
  Ow2       Mg1       Ow5              91.99(26)      1_555  .      1_555  N
  Ow3       Mg1       Ow4              86.61(23)      1_555  .      1_555  N
  Ow3       Mg1       Ow5             178.90(33)      1_555  .      1_555  N
  Ow4       Mg1       Ow5              94.49(26)      1_555  .      1_555  N
  Mg1       Ow1       H1a               119.9(6)      1_555  .      1_555  N
  Mg1       Ow1       H1b               120.2(5)      1_555  .      1_555  N
  H1a       Ow1       H1b               97.7(21)      1_555  .      1_555  N
  Mg1       Ow2       H2a              131.3(10)      1_555  .      1_555  N
  Mg1       Ow2       H2b              115.1(12)      1_555  .      1_555  N
  H2a       Ow2       H2b              111.6(25)      1_555  .      1_555  N
  Mg1       Ow3       H3a               114.7(5)      1_555  .      1_555  N
  Mg1       Ow3       H3b              121.9(10)      1_555  .      1_555  N
  H3a       Ow3       H3b              109.0(12)      1_555  .      1_555  N
  Mg1       Ow4       H4a              110.0(10)      1_555  .      1_555  N
  Mg1       Ow4       H4b              115.8(10)      1_555  .      1_555  N
  H4a       Ow4       H4b              110.5(26)      1_555  .      1_555  N
  Mg1       Ow5       H5a               124.3(4)      1_555  .      1_555  N
  Mg1       Ow5       H5b               132.4(8)      1_555  .      1_555  N
  H5a       Ow5       H5b               102.2(5)      1_555  .      1_555  N
  Ow1       H1a       H1b               39.2(12)      1_555  .      1_555  N
  Ow1       H1b       H1a                43.1(9)      1_555  .      1_555  N

# Information for phase 2
data_XU2692_BG_H_phase_2

_pd_block_id
  2017-07-11T12:17|XU2692_BG_H_phase2|Fortes||

# Histograms for phase 2
loop_   _pd_block_diffractogram_id
  2017-07-11T12:17|XU2692_BG_H_H_01|Fortes|XPert_pro

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                         "ice Ih"
_cell_length_a                         4.49480(13)
_cell_length_b                         4.4948
_cell_length_c                         7.32828(28)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           128.219(7)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m m c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
       7 y-x,+y,+z 
       8 -x,y-x,+z+1/2 
       9 -y,-x,+z 
      10 x-y,-y,+z+1/2 
      11 +x,x-y,+z 
      12 +y,+x,+z+1/2 
      -1 -x,-y,-z 
      -2 y-x,-x,-z+1/2 
      -3 +y,y-x,-z 
      -4 +x,+y,-z+1/2 
      -5 x-y,+x,-z 
      -6 -y,x-y,-z+1/2 
      -7 x-y,-y,-z 
      -8 +x,x-y,-z+1/2 
      -9 +y,+x,-z 
     -10 y-x,+y,-z+1/2 
     -11 -x,y-x,-z 
     -12 -y,-x,-z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
H 
H2      0.451        0.9019       0.0179       0.5   Uiso   0.008        12
H 
H1      0.3333       0.6667       0.1964       0.5   Uiso   0.012         4
O 
O1      0.3333       0.6667       0.0614       1.0    Uiso   0.012         4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   O   4.0        
                   H   8.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "H2.00 O"
_chemical_formula_weight               18.01
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  H2        H2              1.58599(5)  .      3_665  N
  H2        H2              1.58599(5)  .      5_565  N
  H2        H2            0.807540(20)  .     -1_675  N
  H2        H1              1.59666(4)  .      1_555  N
  H2        O1            0.969450(30)  .      1_555  N
  H2        O1              1.77698(5)  .     -1_675  N
  H1        H2              1.59666(4)  .      1_555  N
  H1        H2              1.59666(4)  .      3_665  N
  H1        H2              1.59689(4)  .      5_565  N
  H1        H1            0.785590(30)  .     -2_565  N
  H1        O1              0.98932(4)  .      1_555  N
  H1        O1              1.77491(7)  .     -2_565  N
  O1        H2            0.969450(30)  .      1_555  N
  O1        H2            0.969450(30)  .      3_665  N
  O1        H2            0.969820(30)  .      5_565  N
  O1        H2              1.77698(5)  .     -1_675  N
  O1        H2              1.77698(5)  .     -3_455  N
  O1        H2              1.77735(5)  .     -5_655  N
  O1        H1              0.98932(4)  .      1_555  N
  O1        H1              1.77491(7)  .     -2_565  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  H2        H2        O1                   180.0     -1_675  .      1_555  N
  H1        H1        O1                   180.0     -2_565  .      1_555  N
  H2        O1        H2             109.7667(8)      1_555  .      3_665  N
  H2        O1        H2             109.7358(8)      1_555  .      5_565  N
  H2        O1        H1             109.1974(9)      1_555  .      1_555  N
  H2        O1        H2             109.7358(8)      3_665  .      5_565  N
  H2        O1        H1             109.1974(9)      3_665  .      1_555  N
  H2        O1        H1             109.1899(9)      5_565  .      1_555  N

# Information for phase 3
data_XU2692_BG_H_phase_3

_pd_block_id
  2017-07-11T12:17|XU2692_BG_H_phase3|Fortes||

# Histograms for phase 3
loop_   _pd_block_diffractogram_id
  2017-07-11T12:17|XU2692_BG_H_H_01|Fortes|XPert_pro

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                         "solid CO2"
_cell_length_a                         5.58455(13)
_cell_length_b                         5.58455
_cell_length_c                         5.58455
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           174.166(13)
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "P a -3"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +z,+x,+y 
       3 +y,+z,+x 
       4 +x+1/2,+y,-z+1/2 
       5 -z+1/2,+x+1/2,+y 
       6 +y,-z+1/2,+x+1/2 
       7 -z,+x+1/2,-y+1/2 
       8 -y+1/2,-z,+x+1/2 
       9 +y+1/2,-z+1/2,-x 
      10 -x,+y+1/2,-z+1/2 
      11 -z+1/2,-x,+y+1/2 
      12 +x+1/2,-y+1/2,-z 
      -1 -x,-y,-z 
      -2 -z,-x,-y 
      -3 -y,-z,-x 
      -4 -x+1/2,-y,+z+1/2 
      -5 +z+1/2,-x+1/2,-y 
      -6 -y,+z+1/2,-x+1/2 
      -7 +z,-x+1/2,+y+1/2 
      -8 +y+1/2,+z,-x+1/2 
      -9 -y+1/2,+z+1/2,+x 
     -10 +x,-y+1/2,+z+1/2 
     -11 +z+1/2,+x,-y+1/2 
     -12 -x+1/2,+y+1/2,+z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
C 
C       0.0          0.0          0.0          1.0     Uiso   0.008    4
O 
O       0.1185       0.1185       0.1185       1.0     Uiso   0.008    8

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   O   8.0        
                   C   4.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C O2"
_chemical_formula_weight               44.01
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  C         O             1.146220(20)  .      1_555  N
  C         O             1.146220(20)  .     -1_555  N
  O         C             1.146220(20)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O         C         O                    180.0      1_555  .     -1_555  N

# Powder diffraction data for histogram  1
data_XU2692_BG_H_p_01

_pd_block_id
  2017-07-11T12:17|XU2692_BG_H_H_01|Fortes|XPert_pro
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# 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
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       ?
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

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

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    ?       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'

# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff
  1  2017-07-11T12:17|XU2692_BG_H_phase1|Fortes||
           85.67
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =   81.854 #3(GW)   =   -1.061
 #4(LX)   =    0.646 #5(LY)   =    8.922 #6(trns) =    9.908
 #7(asym) =   4.8750 #8(shft) = -20.5919 #9(GP)   =    0.100
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00050
  2  2017-07-11T12:17|XU2692_BG_H_phase2|Fortes||
           10.26(8)
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =   81.854 #3(GW)   =   -1.061
 #4(LX)   =    0.000 #5(LY)   =   32.866 #6(trns) =    9.908
 #7(asym) =   1.0767 #8(shft) = -20.5919 #9(GP)   =    0.100
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00050
  3  2017-07-11T12:17|XU2692_BG_H_phase3|Fortes||
            4.07(6)
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =   81.854 #3(GW)   =   -1.061
 #4(LX)   =    0.000 #5(LY)   =    6.702 #6(trns) =    9.908
 #7(asym) =   6.0230 #8(shft) = -20.5919 #9(GP)   =    0.100
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00050

loop_ _atom_type_symbol
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  S    0.000    0.000
 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630 56.1720 0.86690 
  International_Tables_Vol_C
  O    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  Mg    0.000    0.000
 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 
  International_Tables_Vol_C
  H    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C
  C    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       ?
_diffrn_radiation_wavelength           1.788996
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0806
_pd_proc_ls_prof_wR_factor             0.1116
_pd_proc_ls_prof_wR_expected           0.0066
_refine_ls_R_Fsqd_factor               0.07205

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    8438.80     2:   -1273.58     3:   -206.570     4:   -230.293    
      5:    228.715     6:   -750.859     7:    477.577     8:   -534.827    
      9:    76.5512    10:    68.3992    11:    518.349    12:   -187.688    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 2
 Surface roughness abs. correction (Pitschke, et al.)
Terms =     0.24868E-01    0.10000E-02
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.85255
_exptl_absorpt_correction_T_max        1.00002
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_info_datetime                 2017-07-11T12:17:42
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              12.002
_pd_meas_2theta_range_max              154.785
_pd_meas_2theta_range_inc              0.017
_pd_proc_2theta_range_min              12.035
_pd_proc_2theta_range_max              154.81799
_pd_proc_2theta_range_inc              0.017

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  10000.0     0.0         20148.40234   .
  12259.0     0.0         20074.40625   .
  12318.0     0.0         20000.75195   .
  8078.0      0.0         19927.46094   .
  11437.0     0.0         19854.51953   .
  12496.0     0.0         19781.91992   .
  9155.0      0.0         19709.67383   .
  13714.0     0.0         19637.76563   .
  12572.0     0.0         19566.20703   .
  14831.0     0.0         19494.99609   .
  15089.0     0.0         19424.12109   .
  11847.0     0.0         19353.58789   .
  9305.0      0.0         19283.39453   .
  9463.0      0.0         19213.54102   .
  12420.0     0.0         19144.02734   .
  11778.0     0.0         19074.83984   .
  10334.0     0.0         19006.00000   .
  9991.0      0.0         18937.47852   .
  12247.0     0.0         18869.30273   .
  9103.0      0.0         18801.45508   .
  9859.0      0.0         18733.92773   .
  10614.0     0.0         18666.74023   .
  9968.0      0.0         18599.86523   .
  11623.0     0.0         18533.33398   .
  11476.0     0.0         18467.12109   .
  11330.0     0.0         18401.22461   .
  9983.0      0.0         18335.65820   .
  8435.0      0.0         18270.40625   .
  10687.0     0.0         18205.47852   .
  10338.0     0.0         18140.87305   .
  12389.0     0.0         18076.57617   .
  11739.0     0.0         18012.59961   .
  10488.0     0.0         17948.93555   .
  13337.0     0.0         17885.59180   .
  10485.0     0.0         17822.55859   .
  11133.0     0.0         17759.83203   .
  12680.0     0.0         17697.41602   .
  11226.0     0.0         17635.31641   .
  10371.0     0.0         17573.51758   .
  9916.0      0.0         17512.02734   .
  12360.0     0.0         17450.83984   .
  10803.0     0.0         17389.96289   .
  8445.0      0.0         17329.38281   .
  11586.0     0.0         17269.10938   .
  13727.0     0.0         17209.13672   .
  10767.0     0.0         17149.45508   .
  7206.0      0.0         17090.08203   .
  11044.0     0.0         17031.00391   .
  14781.0     0.0         16972.22070   .
  10717.0     0.0         16913.73633   .
  10152.0     0.0         16855.53711   .
  9686.0      0.0         16797.64063   .
  13619.0     0.0         16740.02930   .
  12351.0     0.0         16682.70898   .
  12282.0     0.0         16625.68555   .
  10612.0     0.0         16568.94336   .
  11241.0     0.0         16512.48828   .
  13369.0     0.0         16456.32031   .
  13496.0     0.0         16400.43750   .
  8721.0      0.0         16344.83594   .
  10246.0     0.0         16289.52246   .
  10669.0     0.0         16234.49023   .
  12591.0     0.0         16179.73145   .
  12412.0     0.0         16125.25781   .
  9031.0      0.0         16071.06543   .
  9850.0      0.0         16017.14453   .
  10167.0     0.0         15963.50293   .
  7483.0      0.0         15910.13379   .
  8297.0      0.0         15857.03809   .
  9211.0      0.0         15804.22363   .
  10423.0     0.0         15751.66992   .
  9834.0      0.0         15699.39648   .
  10444.0     0.0         15647.38672   .
  9753.0      0.0         15595.64746   .
  8161.0      0.0         15544.17676   .
  10568.0     0.0         15492.97168   .
  11873.0     0.0         15442.03125   .
  10878.0     0.0         15391.35449   .
  9482.0      0.0         15340.94727   .
  12484.0     0.0         15290.79395   .
  9786.0      0.0         15240.91016   .
  6886.0      0.0         15191.28027   .
  8686.0      0.0         15141.91309   .
  12184.0     0.0         15092.80273   .
  11882.0     0.0         15043.94824   .
  10478.0     0.0         14995.35449   .
  9674.0      0.0         14947.01367   .
  10369.0     0.0         14898.92480   .
  12163.0     0.0         14851.09277   .
  9856.0      0.0         14803.51172   .
  9448.0      0.0         14756.17969   .
  10340.0     0.0         14709.10254   .
  12430.0     0.0         14662.26660   .
  10220.0     0.0         14615.68652   .
  12509.0     0.0         14569.35352   .
  11797.0     0.0         14523.25977   .
  5985.0      0.0         14477.41992   .
  9371.0      0.0         14431.81934   .
  11657.0     0.0         14386.46191   .
  10543.0     0.0         14341.34668   .
  10927.0     0.0         14296.47363   .
  12411.0     0.0         14251.84180   .
  12994.0     0.0         14207.44531   .
  9677.0      0.0         14163.29395   .
  12658.0     0.0         14119.37109   .
  10240.0     0.0         14075.69336   .
  7620.0      0.0         14032.24609   .
  14600.0     0.0         13989.03125   .
  9580.0      0.0         13946.05469   .
  10759.0     0.0         13903.31445   .
  12637.0     0.0         13860.79590   .
  9415.0      0.0         13818.51465   .
  10392.0     0.0         13776.45703   .
  6569.0      0.0         13734.63672   .
  12146.0     0.0         13693.04102   .
  12221.0     0.0         13651.66895   .
  9997.0      0.0         13610.52832   .
  9472.0      0.0         13569.60645   .
  9346.0      0.0         13528.91406   .
  13921.0     0.0         13488.44531   .
  11994.0     0.0         13448.19629   .
  11468.0     0.0         13408.16699   .
  9641.0      0.0         13368.35938   .
  13013.0     0.0         13328.77734   .
  10786.0     0.0         13289.40820   .
  9158.0      0.0         13250.25684   .
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  8261.0     .            .             .
_pd_meas_number_of_points              8400
_pd_proc_number_of_points              8400

_reflns_number_total                   596
_reflns_limit_h_min                    0
_reflns_limit_h_max                    12
_reflns_limit_k_min                    0
_reflns_limit_k_max                    5
_reflns_limit_l_min                    0
_reflns_limit_l_max                    13
_reflns_d_resolution_high              0.918
_reflns_d_resolution_low               6.109
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
