LMucko/crystallography-open-database huggingface dataset:
Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René; Acta Crystallographica Section B 63 (2007) 783–790; doi:10.1107/S010876810703652X

data_2102932
_publ_section_title
;
 Structures of tetrabromothiophene and tetrabromoselenophene: the
 influence of the heteroatom on the heterophene packing
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1107/S010876810703652X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C4 Br4 S'
_chemical_formula_weight         399.72
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.643(10)
_cell_length_b                   4.034(3)
_cell_length_c                   16.350(12)
_cell_volume                     833.8(19)
_cod_data_source_file            av5088.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 (24
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 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2102932
Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René; Acta Crystallographica Section B 63 (2007) 783–790; doi:10.1107/S010876810703652X

data_2102933
_publ_section_title
;
 Structures of tetrabromothiophene and tetrabromoselenophene: the
 influence of the heteroatom on the heterophene packing
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1107/S010876810703652X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C4 Br4 S'
_chemical_formula_weight         399.72
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.5599(12)
_cell_length_b                   3.9973(4)
_cell_length_c                   16.3267(15)
_cell_volume                     819.69(14)
_cod_data_source_file            av5088.cif
_cod_data_source_block           C4Br4S2S_phase_1
_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 (24
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 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (24
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 (13 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        819.7(2)
_cod_database_code               2102933
Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René; Acta Crystallographica Section B 63 (2007) 783–790; doi:10.1107/S010876810703652X

data_2102934
_publ_section_title
;
 Structures of tetrabromothiophene and tetrabromoselenophene: the
 influence of the heteroatom on the heterophene packing
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1107/S010876810703652X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C4 Br4 S'
_chemical_formula_weight         399.72
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.452(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.376(10)
_cell_length_b                   4.004(3)
_cell_length_c                   8.816(7)
_cell_volume                     411.9(6)
_cod_data_source_file            av5088.cif
_cod_data_source_block           C4Br4S2S_phase_2
_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 (32
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 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (32
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 (13 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        411.9(9)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2102934
Structure determination of structurally complex Ag~36~Li~64~ gamma-brass
Tatsuo, Noritake; Masakazu, Aoki; Shin-ich, Towata; Tsunehiro, Takeuchi; Uichiro, Mizutani; Acta Crystallographica Section B 63 (2007) 726–734; doi:10.1107/S0108768107039092

data_2102935
_publ_section_title
;
 Structure determination of structurally complex Ag~36~Li~64~
 gamma-brass
;
_journal_coeditor_code           AV5091
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              726
_journal_page_last               734
_journal_paper_doi               10.1107/S0108768107039092
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ag35.69 Li64.31'
_chemical_formula_structural     'Ag9.28 Li16.72'
_chemical_formula_sum            'Ag18.56 Li33.44'
_chemical_formula_weight         2234.14
_chemical_name_common            'Ag-Li gamma phase'
_chemical_name_systematic
;
silver-lithium gamma phase
;
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   9.6066(8)
_cell_length_b                   9.6066(8)
_cell_length_c                   9.6066(8)
_cell_measurement_pressure       100
_cell_measurement_temperature    300
_cell_volume                     886.56(13)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_molecular_graphics    'ATOMS (Eric Dowty 1999)'
_computing_structure_refinement  'RIETAN-2000 (Izumi and Ikeda, 2000)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  BL02B2
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.50226
_exptl_absorpt_coefficient_mu    3.8528
_exptl_crystal_density_diffrn    4.1846
_exptl_crystal_F_000             972.64
_refine_ls_goodness_of_fit_all   1.666
_refine_ls_number_parameters     52
_cod_data_source_file            av5091.cif
_cod_data_source_block           Ag36Li64
_cod_database_code               2102935
X-ray powder difraction structural characterization of Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O3 ceramic.
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica, Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102945
_publ_section_title
; X-ray powder difraction structural characterization of
Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O3 ceramic.
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb Zi0.65 Ti0.35 O3'
_chemical_formula_structural     'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'O3 Pb Ti0.35 Zr0.65'
_chemical_name_common            'Lead Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Zirconium Titanium Oxide'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.7779174(9)
_cell_length_b                   5.7779174(9)
_cell_length_c                   14.26920510(15)
_cell_measurement_temperature    300
_cell_volume                     412.547(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     13
_refine_ls_number_reflns         46
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_original_sg_symbol_H-M      'R 3c'
_cod_original_formula_sum        'O3 Pb1 Ti0.35 Zr0.65'
_cod_database_code               2102945
X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102946
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb Zi0.65 Ti0.35 O3'
_chemical_formula_structural     'Pb (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'O3 Pb Ti0.35 Zr0.65'
_chemical_name_common            'Lead Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Zirconium Titanium Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   4.09836(3)
_cell_length_b                   4.09836(3)
_cell_length_c                   4.09836(3)
_cell_measurement_temperature    650
_cell_volume                     68.8383(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     11
_refine_ls_number_reflns         23
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT00_650K_cubic
_cod_original_cell_volume        68.8383(7)
_cod_original_sg_symbol_H-M      'P m -3m'
_cod_original_formula_sum        'O3 Pb1 Ti0.35 Zr0.65'
_cod_database_code               2102946
X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102947
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.885 Ba0.097) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.9 Ba0.1 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.9 Ba0.1) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        '  Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   5.78826(5)
_cell_length_b                   5.78826(7)
_cell_length_c                   14.27227(16)
_cell_measurement_temperature    300
_cell_volume                     414.114(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     16
_refine_ls_number_reflns         76
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT10_300K_R3c
_cod_original_cell_volume        414.114(7)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2102947
X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102948
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.885 Ba0.097) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.9 Ba0.1 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.9 Ba0.1) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.1 O3 Pb0.9 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   4.10755(3)
_cell_length_b                   4.10755(3)
_cell_length_c                   4.10755(3)
_cell_measurement_temperature    750
_cell_volume                     69.3024(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     11
_refine_ls_number_reflns         23
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT10_750K_cubic
_cod_original_cell_volume        69.3023(7)
_cod_original_sg_symbol_H-M      'P m -3m'
_cod_database_code               2102948
X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102949
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.789 Ba0.194) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.8 Ba0.2 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.8 Ba0.2) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   5.79776(5)
_cell_length_b                   5.79776(5)
_cell_length_c                   14.26758(15)
_cell_measurement_temperature    300
_cell_volume                     415.338(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     16
_refine_ls_number_reflns         75
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT20_300K_R3c
_cod_original_sg_symbol_H-M      'R 3c'
_cod_database_code               2102949
X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102950
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.789 Ba0.194) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.8 Ba0.2 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.8 Ba0.2) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.2 O3 Pb0.8 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   4.111610(17)
_cell_length_b                   4.111610(17)
_cell_length_c                   4.111610(17)
_cell_measurement_temperature    630
_cell_volume                     69.5082(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     10
_refine_ls_number_reflns         23
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT20_630K_cubic
_cod_original_cell_volume        69.5081(5)
_cod_original_sg_symbol_H-M      'P m -3m'
_cod_database_code               2102950