LMucko/crystallography-open-database huggingface dataset:
Structures of ordered tungsten- or molybdenum-containing quaternary perovskite oxides
Day, Bradley E.; Bley, Nicholas D.; Jones, Heather R.; McCullough, Ryan M.; Eng, Hank W.; Porter, Spencer H.; Woodward, Patrick M.; Barnes, Paris W.; Journal of Solid State Chemistry 185 (2012) 107–116; doi:10.1016/j.jssc.2011.11.007

data_1563078
_publ_section_title
;
 Structures of ordered tungsten- or molybdenum-containing quaternary
 perovskite oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1016/j.jssc.2011.11.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'Ba2 Ca Mo O6'
_chemical_formula_weight         506.67
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.380113(28)
_cell_length_b                   8.380113
_cell_length_c                   8.380113
_cell_volume                     588.504(2)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0476
_pd_proc_ls_prof_wR_factor       0.0749
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            mmc1.cif
_cod_data_source_block           BA2CAMOO6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (497 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (60 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        588.504(6)
_cod_database_code               1563078
Structures of ordered tungsten- or molybdenum-containing quaternary perovskite oxides
Day, Bradley E.; Bley, Nicholas D.; Jones, Heather R.; McCullough, Ryan M.; Eng, Hank W.; Porter, Spencer H.; Woodward, Patrick M.; Barnes, Paris W.; Journal of Solid State Chemistry 185 (2012) 107–116; doi:10.1016/j.jssc.2011.11.007

data_1563079
_publ_section_title
;
 Structures of ordered tungsten- or molybdenum-containing quaternary
 perovskite oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1016/j.jssc.2011.11.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'Ba2 Ca O6 W'
_chemical_formula_weight         594.58
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.93741(35)
_cell_length_b                   5.93741
_cell_length_c                   8.4015(7)
_cell_volume                     296.18(3)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0499
_pd_proc_ls_prof_wR_factor       0.0806
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     6
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            mmc2.cif
_cod_data_source_block           BA2CAWO6-I4M
_cod_original_cell_volume        296.18(4)
_cod_database_code               1563079
Structures of ordered tungsten- or molybdenum-containing quaternary perovskite oxides
Day, Bradley E.; Bley, Nicholas D.; Jones, Heather R.; McCullough, Ryan M.; Eng, Hank W.; Porter, Spencer H.; Woodward, Patrick M.; Barnes, Paris W.; Journal of Solid State Chemistry 185 (2012) 107–116; doi:10.1016/j.jssc.2011.11.007

data_1563080
_publ_section_title
;
 Structures of ordered tungsten- or molybdenum-containing quaternary
 perovskite oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1016/j.jssc.2011.11.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'Ba2 Mg O6 W'
_chemical_formula_weight         578.81
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.10780(29)
_cell_length_b                   8.1078
_cell_length_c                   8.1078
_cell_volume                     532.978(19)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0532
_pd_proc_ls_prof_wR_factor       0.0827
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            mmc3.cif
_cod_data_source_block           BA2MGWO6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (497 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (60 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        532.98(6)
_cod_database_code               1563080
Structures of ordered tungsten- or molybdenum-containing quaternary perovskite oxides
Day, Bradley E.; Bley, Nicholas D.; Jones, Heather R.; McCullough, Ryan M.; Eng, Hank W.; Porter, Spencer H.; Woodward, Patrick M.; Barnes, Paris W.; Journal of Solid State Chemistry 185 (2012) 107–116; doi:10.1016/j.jssc.2011.11.007

data_1563081
_publ_section_title
;
 Structures of ordered tungsten- or molybdenum-containing quaternary
 perovskite oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1016/j.jssc.2011.11.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'Ca3 O6 W'
_chemical_formula_weight         400.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1915(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.55175(26)
_cell_length_b                   5.81004(27)
_cell_length_c                   8.0066(4)
_cell_volume                     258.26(2)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0251
_pd_proc_ls_prof_wR_factor       0.0388
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            mmc4.cif
_cod_data_source_block           22434
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (263 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (89 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        258.26(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563081
Structures of ordered tungsten- or molybdenum-containing quaternary perovskite oxides
Day, Bradley E.; Bley, Nicholas D.; Jones, Heather R.; McCullough, Ryan M.; Eng, Hank W.; Porter, Spencer H.; Woodward, Patrick M.; Barnes, Paris W.; Journal of Solid State Chemistry 185 (2012) 107–116; doi:10.1016/j.jssc.2011.11.007

data_1563082
_publ_section_title
;
 Structures of ordered tungsten- or molybdenum-containing quaternary
 perovskite oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1016/j.jssc.2011.11.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'Mo O6 Sr2 Zn'
_chemical_formula_weight         432.55
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.58682(26)
_cell_length_b                   5.58682
_cell_length_c                   7.9864(4)
_cell_volume                     249.276(17)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0439
_pd_proc_ls_prof_wR_factor       0.0681
_refine_ls_goodness_of_fit_all   1.58
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     8
_refine_ls_shift/su_max          0.24
_refine_ls_shift/su_mean         0.02
_cod_data_source_file            mmc5.cif
_cod_data_source_block           SR2ZNWO6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (512 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (66 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        249.275(35)
_cod_database_code               1563082
Structures of ordered tungsten- or molybdenum-containing quaternary perovskite oxides
Day, Bradley E.; Bley, Nicholas D.; Jones, Heather R.; McCullough, Ryan M.; Eng, Hank W.; Porter, Spencer H.; Woodward, Patrick M.; Barnes, Paris W.; Journal of Solid State Chemistry 185 (2012) 107–116; doi:10.1016/j.jssc.2011.11.007

data_1563083
_publ_section_title
;
 Structures of ordered tungsten- or molybdenum-containing quaternary
 perovskite oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1016/j.jssc.2011.11.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'O6 Sr2 W Zn'
_chemical_formula_weight         520.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.962(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.63213(27)
_cell_length_b                   5.60804(26)
_cell_length_c                   7.9266(4)
_cell_volume                     250.36(2)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0426
_pd_proc_ls_prof_wR_factor       0.0699
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            mmc6.cif
_cod_data_source_block           22435
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (465 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (72 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        250.363(35)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563083
High temperature crystal structures and superionic properties of SrCl2, SrBr2, BaCl2 and BaBr2
Hull, Stephen; Norberg, Stefan T.; Ahmed, Istaq; Eriksson, Sten G.; Mohn, Chris E.; Journal of Solid State Chemistry 184 (2011) 2925–2935; doi:10.1016/j.jssc.2011.09.004

data_1563109
_publ_section_title
;
 High temperature crystal structures and superionic properties of SrCl2,
 SrBr2, BaCl2 and BaBr2
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1016/j.jssc.2011.09.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Sr Cl2'
_chemical_formula_sum            'Cl2 Sr'
_chemical_name_systematic        'Strontium chloride'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.1806(2)
_cell_length_b                   7.1806(2)
_cell_length_c                   7.1806(2)
_cell_volume                     370.239(18)
_refine_ls_R_factor_all          0.0073
_cod_data_source_file            JSSC-2011-184-2925.cif
_cod_data_source_block           SrCl2
_cod_original_cell_volume        370.23(1)
_cod_original_formula_sum        'Sr Cl2'
_cod_database_code               1563109
High temperature crystal structures and superionic properties of SrCl2, SrBr2, BaCl2 and BaBr2
Hull, Stephen; Norberg, Stefan T.; Ahmed, Istaq; Eriksson, Sten G.; Mohn, Chris E.; Journal of Solid State Chemistry 184 (2011) 2925–2935; doi:10.1016/j.jssc.2011.09.004

data_1563110
_publ_section_title
;
 High temperature crystal structures and superionic properties of SrCl2,
 SrBr2, BaCl2 and BaBr2
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1016/j.jssc.2011.09.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Sr Br2'
_chemical_formula_sum            'Br2 Sr'
_chemical_name_systematic        'Strontium bromide - beta'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.54078(5)
_cell_length_b                   7.54078(5)
_cell_length_c                   7.54078(5)
_cell_volume                     428.794(5)
_refine_ls_R_factor_all          0.0045
_cod_data_source_file            JSSC-2011-184-2925.cif
_cod_data_source_block           SrCl2-2
_cod_original_cell_volume        428.795(5)
_cod_original_formula_sum        'Sr Br2'
_cod_database_code               1563110
High temperature crystal structures and superionic properties of SrCl2, SrBr2, BaCl2 and BaBr2
Hull, Stephen; Norberg, Stefan T.; Ahmed, Istaq; Eriksson, Sten G.; Mohn, Chris E.; Journal of Solid State Chemistry 184 (2011) 2925–2935; doi:10.1016/j.jssc.2011.09.004

data_1563111
_publ_section_title
;
 High temperature crystal structures and superionic properties of SrCl2,
 SrBr2, BaCl2 and BaBr2
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1016/j.jssc.2011.09.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Ba Cl2'
_chemical_formula_sum            'Ba Cl2'
_chemical_name_systematic        'Barium chloride - beta'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.5469(4)
_cell_length_b                   7.5469(4)
_cell_length_c                   7.5469(4)
_cell_volume                     429.84(4)
_refine_ls_R_factor_all          0.0138
_cod_data_source_file            JSSC-2011-184-2925.cif
_cod_data_source_block           BaCl2
_cod_database_code               1563111
High temperature crystal structures and superionic properties of SrCl2, SrBr2, BaCl2 and BaBr2
Hull, Stephen; Norberg, Stefan T.; Ahmed, Istaq; Eriksson, Sten G.; Mohn, Chris E.; Journal of Solid State Chemistry 184 (2011) 2925–2935; doi:10.1016/j.jssc.2011.09.004

data_1563112
_publ_section_title
;
 High temperature crystal structures and superionic properties of SrCl2,
 SrBr2, BaCl2 and BaBr2
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1016/j.jssc.2011.09.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Sr Br2'
_chemical_formula_sum            'Br2 Sr'
_chemical_name_systematic        'Strontium bromide - alpha'
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            10
_cell_length_a                   11.6042(1)
_cell_length_b                   11.6042(1)
_cell_length_c                   7.1306(1)
_cell_volume                     960.188(18)
_refine_ls_R_factor_all          0.0147
_cod_data_source_file            JSSC-2011-184-2925.cif
_cod_data_source_block           SrBr2
_cod_original_cell_volume        960.18(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'Sr Br2'
_cod_database_code               1563112
High temperature crystal structures and superionic properties of SrCl2, SrBr2, BaCl2 and BaBr2
Hull, Stephen; Norberg, Stefan T.; Ahmed, Istaq; Eriksson, Sten G.; Mohn, Chris E.; Journal of Solid State Chemistry 184 (2011) 2925–2935; doi:10.1016/j.jssc.2011.09.004

data_1563113
_publ_section_title
;
 High temperature crystal structures and superionic properties of SrCl2,
 SrBr2, BaCl2 and BaBr2
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1016/j.jssc.2011.09.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Ba Cl2'
_chemical_formula_sum            'Ba Cl2'
_chemical_name_systematic        'Barium chloride - alpha'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.8813(2)
_cell_length_b                   4.7369(1)
_cell_length_c                   9.4360(2)
_cell_volume                     352.274(14)
_refine_ls_R_factor_all          0.0143
_cod_data_source_file            JSSC-2011-184-2925.cif
_cod_data_source_block           BaCl2-2
_cod_original_cell_volume        352.27(1)
_cod_database_code               1563113
High temperature crystal structures and superionic properties of SrCl2, SrBr2, BaCl2 and BaBr2
Hull, Stephen; Norberg, Stefan T.; Ahmed, Istaq; Eriksson, Sten G.; Mohn, Chris E.; Journal of Solid State Chemistry 184 (2011) 2925–2935; doi:10.1016/j.jssc.2011.09.004

data_1563114
_publ_section_title
;
 High temperature crystal structures and superionic properties of SrCl2,
 SrBr2, BaCl2 and BaBr2
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1016/j.jssc.2011.09.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Ba Br2'
_chemical_formula_sum            'Ba Br2'
_chemical_name_systematic        'Barium bromide'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.2756(1)
_cell_length_b                   4.9599(1)
_cell_length_c                   9.9264(2)
_cell_volume                     407.440(13)
_refine_ls_R_factor_all          0.0178
_cod_data_source_file            JSSC-2011-184-2925.cif
_cod_data_source_block           BaBr2
_cod_original_cell_volume        407.40(1)
_cod_database_code               1563114