LMucko/crystallography-open-database huggingface dataset:
Crystal structures of dehydration products of Bischofite, MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data
Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson; Acta Crystallographica, Section B 63 (2007) 235–242; doi:10.1107/S0108768107002558

data_2102791
_publ_contact_author_address
;
Max-Planck-Institute for Solid State Research,
Heisenbergstrasse 1, D-70569 Stuttgart, Germany
;
_publ_contact_author_email       'r.dinnebier@fkf.mpg.de '
_publ_contact_author_fax         '+49 (0)711 689 1502'
_publ_contact_author_name        'Robert E. Dinnebier'
_publ_contact_author_phone       '+49 (0)711 689 1503'
_publ_section_title
;
Crystal structures of dehydration products of Bischofite,
MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data
;
_journal_coeditor_code           KD5011
_journal_date_accepted           2007-01-17
_journal_date_recd_electronic    2006-11-02
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              235
_journal_page_last               242
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107002558
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     '(Mg Cl2) H2 O'
_chemical_formula_sum            'Cl2 H2 Mg O'
_chemical_formula_weight         113.23
_chemical_name_common            'Magnesium chloride hydrate'
_chemical_name_systematic        'Magnesium chloride monohydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.9171(6)
_cell_length_b                   3.63421(18)
_cell_length_c                   11.4775(7)
_cell_volume                     371.95(4)
_database_code_amcsd             0009951
_diffrn_ambient_temperature      434.0
_diffrn_measurement_device_type  'NSLS X7B diffractometer system'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.92187
_exptl_crystal_density_diffrn    2.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     17
_cod_data_source_file            kd5011.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Cl2 H2 Mg1 O1 '
_cod_database_code               2102791
_amcsd_formula_title             MgCl2*H2O
Order and disorder among the layered double hydroxides: a combined Rietveld and DIFFaX approach
Radha A. V.; Kamath, P. Vishnu; Shivakumara, C.; Acta Crystallographica, Section B: Structural Science 63 (2007) 243–250; doi:10.1107/S010876810700122X

data_2102792
_publ_section_title
;
 Order and disorder among the layered double hydroxides: a combined Rietveld
 and DIFFaX approach
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           LM5004
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              243
_journal_page_last               250
_journal_paper_doi               10.1107/S010876810700122X
_journal_volume                  63
_journal_year                    2007
_chemical_name_common            'Mg-Al Layered Double Hydroxide'
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   3.04245(2)
_cell_length_b                   3.04245(2)
_cell_length_c                   22.6641426(7)
_cell_volume                     181.68(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'X'pert Pro Philips'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     19
_refine_ls_number_reflns         42
_refine_ls_number_restraints     0
_cod_data_source_file            lm5004.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 M'
_cod_database_code               2102792
Order and disorder among the layered double hydroxides: a combined Rietveld and DIFFaX approach
Radha A. V.; Kamath, P. Vishnu; Shivakumara, C.; Acta Crystallographica, Section B: Structural Science 63 (2007) 243–250; doi:10.1107/S010876810700122X

data_2102793
_publ_section_title
;
 Order and disorder among the layered double hydroxides: a combined Rietveld
 and DIFFaX approach
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           LM5004
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              243
_journal_page_last               250
_journal_paper_doi               10.1107/S010876810700122X
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   3.066045(19)
_cell_length_b                   3.066045(19)
_cell_length_c                   22.5931129(3)
_cell_volume                     183.93(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     16
_refine_ls_number_reflns         44
_refine_ls_number_restraints     0
_cod_data_source_file            lm5004.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 M'
_cod_database_code               2102793
Triclinic apatites
Baikie, T; Elcombe, M; Kim, J.Y; Mercier, P.H.J; Mitchell, L.D; White, T.J; Whitfield, P.S; Acta Crystallographica, Section B 63 (2007) 251–256; doi:10.1107/S0108768106053316

data_2102794
_publ_contact_author_address
;School of Materials Science and Engineering
Nanyang Technological University
50 Nanyang Avenue
Singapore
639798
;
_publ_contact_author_email       tjwhite@ntu.edu.sg
_publ_contact_author_fax         65000000000000E294
_publ_contact_author_name        'TJ White'
_publ_contact_author_phone       65000000000000E294
_publ_section_title
;
 Triclinic apatites
;
_journal_coeditor_code           LM5005
_journal_date_accepted           2006-12-08
_journal_date_recd_electronic    2006-11-21
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              251
_journal_page_last               256
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106053316
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Ca5 V3 O12 F'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.637(3)
_cell_angle_beta                 89.172(3)
_cell_angle_gamma                120.136(2)
_cell_length_a                   9.6987(3)
_cell_length_b                   9.6933(3)
_cell_length_c                   7.0170(2)
_cell_volume                     570.46(4)
_database_code_amcsd             0009952
_exptl_crystal_density_diffrn    3.285
_cod_data_source_file            lm5005.cif
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102794
_amcsd_formula_title             Ca5V3O12F
Triclinic apatites
Baikie, T; Elcombe, M; Kim, J.Y; Mercier, P.H.J; Mitchell, L.D; White, T.J; Whitfield, P.S; Acta Crystallographica, Section B 63 (2007) 251–256; doi:10.1107/S0108768106053316

data_2102795
_publ_contact_author_address
;Division of Materials Science,
50 Nanyang Avenue,
Singapore,
639798
;
_publ_contact_author_email       tjwhite@ntu.edu.sg
_publ_contact_author_fax         65000000000000E294
_publ_contact_author_name        'TJ white'
_publ_contact_author_phone       65000000000000E294
_publ_section_title
;
 Triclinic apatites
;
_journal_coeditor_code           LM5005
_journal_date_accepted           2006-12-08
_journal_date_recd_electronic    2006-11-21
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              251
_journal_page_last               256
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106053316
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca5 As3 O12 F'
_chemical_name_mineral           Svabite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.623(3)
_cell_angle_beta                 88.869(3)
_cell_angle_gamma                120.371(3)
_cell_length_a                   9.6841(5)
_cell_length_b                   9.6906(5)
_cell_length_c                   6.9815(3)
_cell_volume                     565.15(5)
_database_code_amcsd             0009953
_exptl_crystal_density_diffrn    3.738
_cod_data_source_file            lm5005.cif
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102795
Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction
Weller, Mark T.; Henry, Paul F.; Light, Mark E.; Acta Crystallographica Section B 63 (2007) 426–432; doi:10.1107/S0108768107014826

data_2102816
_publ_section_title
;
 Rapid structure determination of the hydrogen-containing compound
 Cs~2~C~2~O~4~&#x00B7;H~2~O by joint single-crystal X-ray and powder
 neutron diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              426
_journal_page_last               432
_journal_paper_doi               10.1107/S0108768107014826
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C2 H2 Cs2 O5'
_chemical_formula_weight         371.84
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.190(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1127(5)
_cell_length_b                   6.6535(4)
_cell_length_c                   11.3257(6)
_cell_volume                     728.00(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.36
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.61
_refine_ls_shift/su_mean         0.07
_reflns_number_total             995
_cod_data_source_file            bk5052.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (93
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (98 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102816
Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction
Weller, Mark T.; Henry, Paul F.; Light, Mark E.; Acta Crystallographica Section B 63 (2007) 426–432; doi:10.1107/S0108768107014826

data_2102817
_publ_section_title
;
 Rapid structure determination of the hydrogen-containing compound
 Cs~2~C~2~O~4~&#x00B7;H~2~O by joint single-crystal X-ray and powder
 neutron diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              426
_journal_page_last               432
_journal_paper_doi               10.1107/S0108768107014826
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C2 H2 Cs2 O5'
_chemical_formula_weight         371.84
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.189(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.075(5)
_cell_length_b                   6.6473(3)
_cell_length_c                   11.2997(6)
_cell_volume                     722.9(4)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_number_total             831
_cod_data_source_file            bk5052.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (95
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (729 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2102817
Rapid structure determination of the hydrogen-containing compound Cs~2~C~2~O~4~·H~2~O by joint single-crystal X-ray and powder neutron diffraction
Weller, Mark T.; Henry, Paul F.; Light, Mark E.; Acta Crystallographica Section B 63 (2007) 426–432; doi:10.1107/S0108768107014826

data_2102818
_publ_section_title
;
 Rapid structure determination of the hydrogen-containing compound
 Cs~2~C~2~O~4~&#x00B7;H~2~O by joint single-crystal X-ray and powder
 neutron diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              426
_journal_page_last               432
_journal_paper_doi               10.1107/S0108768107014826
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C2 H2 Cs2 O5'
_chemical_formula_weight         371.84
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.191(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1125(6)
_cell_length_b                   6.6535(4)
_cell_length_c                   11.3255(7)
_cell_volume                     727.98(9)
_cod_data_source_file            bk5052.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (93
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (697 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102818
LiNaSiB~3~O~7~(OH) – novel structure of the new borosilicate mineral jadarite determined from laboratory powder diffraction data
Whitfield, Pamela S.; Le Page, Yvon; Grice, Joel D.; Stanley, Chris J.; Jones, Gary C.; Rumsey, Michael S.; Blake, Chris; Roberts, Andrew C.; Stirling, John A. R.; Carpenter, Gordon J. C.; Acta Crystallographica Section B 63 (2007) 396–401; doi:10.1107/S0108768107010130

data_2102838
_publ_section_title
;
 LiNaSiB~3~O~7~(OH) -- novel structure of the new borosilicate mineral
 jadarite determined from laboratory powder diffraction data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              396
_journal_page_last               401
_journal_paper_doi               10.1107/S0108768107010130
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        'Jadar basin, Serbia'
_chemical_formula_analytical     LiNaSiB3O8H
_chemical_formula_moiety         'B3 H O8 Si, Na, Li'
_chemical_formula_structural     LiNaSiB3O8H
_chemical_formula_sum            'B3 H Li Na O8 Si'
_chemical_formula_weight         219.455
_chemical_name_mineral           Jadarite
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Created with Diamond'
_cell_angle_alpha                90.000
_cell_angle_beta                 124.0890(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.76200(10)
_cell_length_b                   13.8016(3)
_cell_length_c                   7.6878(2)
_cell_measurement_temperature    298
_cell_volume                     594.19(2)
_computing_data_reduction        'Topas 4 beta (14/7/2006)'
_computing_molecular_graphics    'Diamond 3.1d'
_computing_publication_material  'Topas 4 beta (14/7/2006)'
_computing_structure_refinement  'Topas 4 beta (14/7/2006)'
_computing_structure_solution    'Topas 4 beta (14/7/2006)'
_database_code_amcsd             0009954
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   'Debye-Scherrer correction'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.45321
_exptl_crystal_density_meas      2.453
_exptl_crystal_density_method    'Bermann balance'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     87
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      unit
_cod_data_source_file            lm5008.cif
_cod_data_source_block           phase
_cod_original_cell_volume        594.18(2)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102838
<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study
Wakita, Takahiro; Yashima, Masatomo; Acta Crystallographica Section B 63 (2007) 384–389; doi:10.1107/S0108768107007720

data_2102839
_publ_section_title
;
 <i>In situ</i> observation of the tetragonal--cubic phase transition
 in the CeZrO~4~ solid solution -- a high-temperature neutron
 diffraction study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               389
_journal_paper_doi               10.1107/S0108768107007720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_moiety         'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_sum            'Ce0.5 O2 Zr0.5'
_chemical_formula_weight         147.698
_chemical_name_common            'cerium zirconiuim oxide'
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7191(2)
_cell_length_b                   3.7191(2)
_cell_length_c                   5.3057(4)
_cell_measurement_temperature    296.00(10)
_cell_volume                     73.387(8)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_publication_material  'VICS (Izumi and Dilanian, 2002)'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      296.00(10)
_diffrn_measurement_device_type  '150 detector system HERMES'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.81430(7)
_exptl_crystal_density_diffrn    6.683651
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_cod_data_source_file            og5020.cif
_cod_data_source_block           296K
_cod_original_cell_volume        73.389(9)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               2102839