LMucko/crystallography-open-database huggingface dataset:
CdBiO~2~Cl: synthesis and powder structure solution
Kirik, Sergei D.; Yakovleva, Ekaterina G.; Shimanskii, Aleksandr F.; Kovalev, Yurii G.; Acta Crystallographica Section C 57 (2001) 1367–1368; doi:10.1107/S0108270101014883

data_2012362
_publ_section_title
;
 CdBiO~2~Cl: synthesis and powder structure solution
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1367
_journal_page_last               1368
_journal_paper_doi               10.1107/S0108270101014883
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Cd Bi O2 Cl'
_chemical_formula_moiety         'Cd Bi O2 Cl'
_chemical_formula_structural     'Cd Bi O2 Cl'
_chemical_formula_sum            'Bi Cd Cl O2'
_chemical_formula_weight         388.84
_chemical_name_common            'bismuth cadmium oxide chloride'
_chemical_name_systematic
;
Bismuth cadmium dioxide chloride
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.529(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5878(7)
_cell_length_b                   4.1397(4)
_cell_length_c                   6.0594(6)
_cell_measurement_temperature    293
_cell_volume                     186.49(3)
_computing_cell_refinement
'local modification of DBWM (Wiles & Young, 1981)'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG (local program)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'local modification of DBWM'
_computing_structure_solution    'EXPO (Altomare et al., 1995)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br1340.cif
_cod_data_source_block           I
_cod_original_cell_volume        186.50(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2012362
Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides
Gzella, Andrzej; Rozwadowska, Maria D.; Sulima, Agnieszka; Acta Crystallographica, Section C 57 (2001) 1454–1456; doi:10.1107/S0108270101016638

data_2012369
_publ_section_title
;
Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1454
_journal_page_last               1456
_journal_paper_doi               10.1107/S0108270101016638
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H17 N O4 S'
_chemical_formula_moiety         'C14 H17 N O4 S'
_chemical_formula_sum            'C14 H17 N O4 S'
_chemical_formula_weight         295.35
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9407(15)
_cell_length_b                   9.1737(10)
_cell_length_c                   19.015(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2780.7(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.411
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2012369
_cod_duplicate_entry 1200001
Monoclinic AlPO~4~ tridymite at 473 and 463K from X-ray powder data
Graetsch, Heribert A.; Acta Crystallographica Section C 58 (2002) i18–i20; doi:10.1107/S0108270101015773

data_2012413
_publ_section_title
;
 Monoclinic AlPO~4~ tridymite at 473 and 463K from X-ray powder data
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i18
_journal_page_last               i20
_journal_paper_doi               10.1107/S0108270101015773
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Al P O4'
_chemical_formula_moiety         'O4 P Al'
_chemical_formula_structural     'Al P O4'
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_chemical_name_systematic
;
aluminium phosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                119.6253(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0800(2)
_cell_length_b                   5.0748(2)
_cell_length_c                   8.3009(3)
_cell_measurement_temperature    473
_cell_volume                     186.023(12)
_computing_cell_refinement       'GSAS (Larson & von Dreele, 1994)'
_computing_data_collection       'DIFFRAC-AT V3.0 (Reference ?)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and WATOMS (Dowty, 1994)'
_computing_publication_material  'WINWORD 97'
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_diffrn_ambient_temperature      473
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_monochromator  'primary focussing Ge(111) monochromator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    7.9
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.1770(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    24
_refine_ls_number_parameters     77
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[y(obs)]^1/2^'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            br1343.cif
_cod_data_source_block           I
_cod_original_cell_volume        186.025(13)
_cod_original_sg_symbol_Hall     'P 1 1 2~c~'
_cod_database_code               2012413
Monoclinic AlPO~4~ tridymite at 473 and 463K from X-ray powder data
Graetsch, Heribert A.; Acta Crystallographica Section C 58 (2002) i18–i20; doi:10.1107/S0108270101015773

data_2012414
_publ_section_title
;
 Monoclinic AlPO~4~ tridymite at 473 and 463K from X-ray powder data
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i18
_journal_page_last               i20
_journal_paper_doi               10.1107/S0108270101015773
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Al P O4'
_chemical_formula_moiety         'O4 P Al'
_chemical_formula_structural     'Al P O4'
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_chemical_name_systematic
;
aluminium phosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                119.6037(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0803(2)
_cell_length_b                   5.0703(2)
_cell_length_c                   8.2992(3)
_cell_measurement_temperature    463
_cell_volume                     185.870(12)
_computing_cell_refinement       'GSAS (Larson & von Dreele, 1994)'
_computing_data_collection       'DIFFRAC-AT V3.0 (Reference ?)'
_computing_data_reduction        GSAS
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WATOMS (Dowty, 1994)'
_computing_publication_material  'WINWORD 97'
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_diffrn_ambient_temperature      473
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_monochromator  'focussing primary Ge(111) monochromator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    7.9
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.1790(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    24
_refine_ls_number_parameters     77
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[y(obs)]^1/2^'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            br1343.cif
_cod_data_source_block           II
_cod_original_cell_volume        185.868(13)
_cod_original_sg_symbol_Hall     'P 1 1 2~c~'
_cod_original_sg_symbol_H-M      'P 1 1 2~1~'
_cod_database_code               2012414
γ-Sodium gallate: a Rietveld refinement using X-ray powder diffraction
Villafuerte-Castrejón, María-Elena; Bucio, Lauro; Sánchez-Arjona, Angel; Duque, Julio; Pomés, Ramón; Acta Crystallographica Section C 58 (2002) i69–i70; doi:10.1107/S0108270102003049

data_2012690
_publ_section_title
;
 \g-Sodium gallate: a Rietveld refinement using X-ray powder
 diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i70
_journal_paper_doi               10.1107/S0108270102003049
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Na Ga O2'
_chemical_formula_sum            'Ga Na O2'
_chemical_formula_weight         124.708
_chemical_name_systematic        ' \g sodium gallate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   5.3145(2)
_cell_length_b                   10.6234(5)
_cell_length_c                   14.7782(7)
_cell_measurement_temperature    295
_cell_volume                     834.35(6)
_computing_cell_refinement       'LSUCRI (Garvey, 1986)'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_data_reduction        'Please provide missing details'
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_publication_material  ATOMS
_computing_structure_refinement  'FULLPROF (unpublished)'
_computing_structure_solution    'Please provide missing details'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_monochromator  graphite
_exptl_absorpt_coefficient_mu    17.13
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     47
_cod_data_source_file            br1357.cif
_cod_data_source_block           I
_cod_original_cell_volume        834.36(7)
_cod_original_formula_sum        'Na Ga O2'
_cod_database_code               2012690
Synthetic hydrocerussite, 2PbCO~3~·Pb(OH)~2~, by X-ray powder diffraction
Martinetto, Pauline; Anne, Michel; Dooryhée, Eric; Walter, Philippe; Tsoucaris, Georges; Acta Crystallographica Section C 58 (2002) i82–i84; doi:10.1107/S0108270102006844

data_2012740
_publ_section_title
;
 Synthetic hydrocerussite, 2PbCO~3~&#x00B7;Pb(OH)~2~, by X-ray powder
 diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i82
_journal_page_last               i84
_journal_paper_doi               10.1107/S0108270102006844
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2Pb C O3, Pb (OH)2'
_chemical_formula_moiety         'C2 H2 O8 Pb3'
_chemical_formula_sum            'C2 H2 O8 Pb3'
_chemical_formula_weight         775.6
_chemical_name_common            hydrocerussite
_chemical_name_systematic
;
lead carbonate hydroxide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.2465(6)
_cell_length_b                   5.2465(6)
_cell_length_c                   23.702(3)
_cell_measurement_temperature    295
_cell_volume                     565.01(12)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carjaval, 1990)'
_computing_data_collection       'SPEC package ESRF '
_computing_data_reduction        'BINIT BM16 software ESRF'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  FULLPROF
_computing_structure_refinement  FULLPROF
_computing_structure_solution
'Gfourier (Gonzalez-Platas & Rodriguez-Carjaval, 2002)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  two-circle
_diffrn_radiation_monochromator  'monochromator crystal Si(111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35324
_exptl_crystal_density_diffrn    6.84
_exptl_crystal_density_meas      6.82
_exptl_crystal_density_method    'from Olby (1966)'
_exptl_crystal_F_000             480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.66
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     23
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Y~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br1365.cif
_cod_data_source_block           I
_cod_original_cell_volume        565.000(4)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2012740
2'-Hydroxyl-4''-dimethylaminochalcone
Liu, Zhiqiang; Fang, Qi; Yu, Wentao; Xue, Gang; Cao, Duxia; Jiang, Minhua; Acta Crystallographica, Section C 58 (2002) o445–o446; doi:10.1107/S0108270102010247

data_2012891
_publ_section_title
;
2'-Hydroxyl-4''-dimethylaminochalcone
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o445
_journal_page_last               o446
_journal_paper_doi               10.1107/S0108270102010247
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C17 H17 N O2'
_chemical_formula_sum            'C17 H17 N O2'
_chemical_formula_weight         267.32
_chemical_melting_point          176
_chemical_name_common            2'-hydroxyl-4''-dimethylaminochalcone
_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'
_cell_angle_alpha                90
_cell_angle_beta                 115.864(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1194(14)
_cell_length_b                   10.2869(8)
_cell_length_c                   12.5048(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1402.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.266
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               2012891
(1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol: a supramolecular framework built from O-H...O hydrogen bonds
Mondal, Swastik; Mukherjee, Monika; Roy, Arnab; Mukherjee, Debabrata; Helliwell, Madeleine; Acta Crystallographica, Section C 58 (2002) o474–o476; doi:10.1107/S0108270102010843

data_2012894
_publ_section_title
;
(1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol:
a supramolecular framework built from O-H...O hydrogen bonds
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o474
_journal_page_last               o476
_journal_paper_doi               10.1107/S0108270102010843
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C13 H22 O3'
_chemical_formula_sum            'C13 H22 O3'
_chemical_formula_weight         226.31
_chemical_melting_point          453
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.470(10)
_cell_angle_beta                 77.560(10)
_cell_angle_gamma                89.460(10)
_cell_formula_units_Z            4
_cell_length_a                   9.812(2)
_cell_length_b                   11.1410(10)
_cell_length_c                   11.443(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1210.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.241
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '453K' was changed to '453' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012894
In~1.08~Gd~0.92~Ge~2~O~7~: a new member of the thortveitite family
Juarez-Arellano, Erick-Adrian; Rosales, Ivonne; Bucio, Lauro; Orozco, Eligio; Acta Crystallographica Section C 58 (2002) i135–i137; doi:10.1107/S0108270102013343

data_2012968
_publ_section_title
;
 In~1.08~Gd~0.92~Ge~2~O~7~: a new member of the thortveitite family
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i135
_journal_page_last               i137
_journal_paper_doi               10.1107/S0108270102013343
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'In1.08 Gd0.92 Ge2 O7'
_chemical_formula_structural     'In1.08 Gd0.92 Ge2 O7'
_chemical_formula_sum            'Gd0.92 Ge2 In1.08 O7'
_chemical_formula_weight         525.90
_chemical_name_common            '\g indium gadolinium digermanate'
_chemical_name_systematic
;
Indium gadolinium digermanium heptaoxide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8713(4)
_cell_length_b                   8.8805(5)
_cell_length_c                   4.8976(3)
_cell_measurement_temperature    295
_cell_volume                     292.83(3)
_computing_cell_refinement       'DICVOL91 (Boultif & Louer, 1991)'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_data_reduction        'Please provide missing information'
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_publication_material  ATOMS
_computing_structure_refinement  'FULLPROF (Wiles & Young, 1981)'
_computing_structure_solution    'Please provide missing information'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_monochromator  graphite
_exptl_crystal_density_diffrn    5.964
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   1.68
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     31
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br1375.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2012968
_cod_database_fobs_code          2012968
1-(2-Pyridyl)ethan-1-one (8-quinolyl)hydrazone and 1-(1H-pyrrol-2-yl)ethan-1-one (8-quinolyl)hydrazone
Lynch, Daniel E.; McClenaghan, Ian; Acta Crystallographica, Section C 58 (2002) o642–o644; doi:10.1107/S0108270102017109

data_2013029
_publ_section_title
;
1-(2-Pyridyl)ethan-1-one (8-quinolyl)hydrazone and
1-(1H-pyrrol-2-yl)ethan-1-one (8-quinolyl)hydrazone
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o642
_journal_page_last               o644
_journal_paper_doi               10.1107/S0108270102017109
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C16 H14 N4'
_chemical_formula_sum            'C16 H14 N4'
_chemical_formula_weight         262.31
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.284(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1678(4)
_cell_length_b                   11.2970(6)
_cell_length_c                   11.3566(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1304.47(11)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.336
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013029