LMucko/crystallography-open-database huggingface dataset:
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002785
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     SrLiAl3N4
_chemical_formula_sum            'Al6 Li2 N8 Sr2'
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.78697870
_cell_angle_beta                 73.32396372
_cell_angle_gamma                84.96221929
_cell_formula_units_Z            2
_cell_length_a                   5.84211345
_cell_length_b                   5.90765818
_cell_length_c                   6.63216925
_cell_volume                     210.543
_cod_data_source_file            34.cif
_cod_data_source_block           SrLiAl3N4
_cod_original_cell_volume        210.542917997
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'Sr2 Li2 Al6 N8'
_cod_database_code               4002785
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002786
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     SrLiAlN2
_chemical_formula_sum            'Al4 Li4 N8 Sr4'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 105.50974023
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   5.22836477
_cell_length_b                   9.22433056
_cell_length_c                   5.57542032
_cell_volume                     259.101
_cod_data_source_file            35.cif
_cod_data_source_block           SrLiAlN2
_cod_original_cell_volume        259.100580282
_cod_original_sg_symbol_H-M      P2_1/c
_cod_original_formula_sum        'Sr4 Li4 Al4 N8'
_cod_database_code               4002786
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002787
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     SrLiAlN2
_chemical_formula_sum            'Al4 Li4 N8 Sr4'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 110.72341427
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   5.69289117
_cell_length_b                   8.56238732
_cell_length_c                   5.55961697
_cell_volume                     253.468
_cod_data_source_file            36.cif
_cod_data_source_block           SrLiAlN2
_cod_original_cell_volume        253.4681103
_cod_original_sg_symbol_H-M      P2_1/c
_cod_original_formula_sum        'Sr4 Li4 Al4 N8'
_cod_database_code               4002787
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002788
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Ca5Mg3(SiN4)2
_chemical_formula_sum            'Ca20 Mg12 N32 Si8'
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 133.66970821
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   15.02581370
_cell_length_b                   8.35720405
_cell_length_c                   10.44655876
_cell_volume                     948.877
_cod_data_source_file            37.cif
_cod_data_source_block           Ca5Mg3(SiN4)2
_cod_original_cell_volume        948.877440358
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Ca20 Mg12 Si8 N32'
_cod_database_code               4002788
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002789
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     BaYSi4N7
_chemical_formula_sum            'Ba2 N14 Si8 Y2'
_space_group_IT_number           186
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                120.00000000
_cell_formula_units_Z            2
_cell_length_a                   6.10545377
_cell_length_b                   6.10545377
_cell_length_c                   9.94432100
_cell_volume                     321.027
_cod_data_source_file            38.cif
_cod_data_source_block           BaYSi4N7
_cod_original_cell_volume        321.027074246
_cod_original_sg_symbol_H-M      P6_3mc
_cod_original_formula_sum        'Ba2 Y2 Si8 N14'
_cod_database_code               4002789
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002790
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Sr2TaN3
_chemical_formula_sum            'N24 Sr16 Ta8'
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 92.10489057
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            8
_cell_length_a                   6.07507030
_cell_length_b                   11.34950800
_cell_length_c                   12.67590920
_cell_volume                     873.402
_cod_data_source_file            39.cif
_cod_data_source_block           Sr2TaN3
_cod_original_cell_volume        873.402295009
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Sr16 Ta8 N24'
_cod_database_code               4002790
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002791
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     SrAlSi4N7
_chemical_formula_sum            'Al8 N56 Si32 Sr8'
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            8
_cell_length_a                   11.80959038
_cell_length_b                   21.27995981
_cell_length_c                   4.97258344
_cell_volume                     1249.648
_cod_data_source_file            4.cif
_cod_data_source_block           SrAlSi4N7
_cod_original_cell_volume        1249.64805316
_cod_original_sg_symbol_H-M      Pna2_1
_cod_original_formula_sum        'Sr8 Al8 Si32 N56'
_cod_database_code               4002791
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002792
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Ca2Si5N8
_chemical_formula_sum            'Ca8 N32 Si20'
_space_group_IT_number           9
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 111.93532320
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   14.43226139
_cell_length_b                   5.63878175
_cell_length_c                   9.75364575
_cell_volume                     736.292
_cod_data_source_file            40.cif
_cod_data_source_block           Ca2Si5N8
_cod_original_cell_volume        736.29229962
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'Ca8 Si20 N32'
_cod_database_code               4002792
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002793
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Ca3AlN3
_chemical_formula_sum            'Al4 Ca12 N12'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 93.81226847
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   6.90598499
_cell_length_b                   6.14593536
_cell_length_c                   9.84454858
_cell_volume                     416.915
_cod_data_source_file            41.cif
_cod_data_source_block           Ca3AlN3
_cod_original_cell_volume        416.914861832
_cod_original_sg_symbol_H-M      P2_1/c
_cod_original_formula_sum        'Ca12 Al4 N12'
_cod_database_code               4002793
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002794
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Ba3(BN2)2
_chemical_formula_sum            'B8 Ba12 N16'
_space_group_IT_number           19
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   4.30028236
_cell_length_b                   11.16437693
_cell_length_c                   14.91195959
_cell_volume                     715.923
_cod_data_source_file            42.cif
_cod_data_source_block           Ba3(BN2)2
_cod_original_cell_volume        715.922779865
_cod_original_sg_symbol_H-M      P2_12_12_1
_cod_original_formula_sum        'Ba12 B8 N16'
_cod_database_code               4002794
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002795
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     BaSiN2
_chemical_formula_sum            'Ba8 N16 Si8'
_space_group_IT_number           64
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            8
_cell_length_a                   5.65749300
_cell_length_b                   11.59225400
_cell_length_c                   7.65287100
_cell_volume                     501.899
_cod_data_source_file            43.cif
_cod_data_source_block           BaSiN2
_cod_original_cell_volume        501.898972391
_cod_original_sg_symbol_H-M      Cmce
_cod_original_formula_sum        'Ba8 Si8 N16'
_cod_database_code               4002795
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002796
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Ca3(BN2)2
_chemical_formula_sum            'B12 Ca18 N24'
_space_group_IT_number           58
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            6
_cell_length_a                   7.40363685
_cell_length_b                   10.49565089
_cell_length_c                   10.26612286
_cell_volume                     797.739
_cod_data_source_file            44.cif
_cod_data_source_block           Ca3(BN2)2
_cod_original_cell_volume        797.739217039
_cod_original_sg_symbol_H-M      Pnnm
_cod_original_formula_sum        'Ca18 B12 N24'
_cod_database_code               4002796
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002797
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     YAl3(Si5N8)3
_chemical_formula_sum            'Al6 N48 Si30 Y2'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.20011830
_cell_angle_beta                 90.11368272
_cell_angle_gamma                119.81165336
_cell_formula_units_Z            2
_cell_length_a                   7.87543196
_cell_length_b                   7.90352015
_cell_length_c                   17.19506399
_cell_volume                     928.632
_cod_data_source_file            45.cif
_cod_data_source_block           YAl3(Si5N8)3
_cod_original_cell_volume        928.632459829
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'Y2 Al6 Si30 N48'
_cod_database_code               4002797
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002798
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     SrCa2WN4
_chemical_formula_sum            'Ca16 N32 Sr8 W8'
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            8
_cell_length_a                   9.36154627
_cell_length_b                   11.41808974
_cell_length_c                   10.22291126
_cell_volume                     1092.737
_cod_data_source_file            46.cif
_cod_data_source_block           SrCa2WN4
_cod_original_cell_volume        1092.73695617
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'Sr8 Ca16 W8 N32'
_cod_database_code               4002798
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002799
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Ba(Si3N4)2
_chemical_formula_sum            'Ba2 N16 Si12'
_space_group_IT_number           44
_symmetry_Int_Tables_number      44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   7.99901242
_cell_length_b                   9.42433042
_cell_length_c                   4.87354270
_cell_volume                     367.394
_cod_data_source_file            47.cif
_cod_data_source_block           Ba(Si3N4)2
_cod_original_cell_volume        367.393654339
_cod_original_sg_symbol_H-M      Imm2
_cod_original_formula_sum        'Ba2 Si12 N16'
_cod_database_code               4002799
_cod_struct_determination_method theoretical
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors
Wang, Zhenbin; Chu, Iek-Heng; Zhou, Fei; Ong, Shyue Ping; Chemistry of Materials 28 (2016) 4024–; doi:10.1021/acs.chemmater.6b01496

data_4002800
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     CaSiN2
_chemical_formula_sum            'Ca16 N32 Si16'
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            16
_cell_length_a                   5.16819988
_cell_length_b                   10.28413207
_cell_length_c                   14.87141304
_cell_volume                     790.422
_cod_data_source_file            48.cif
_cod_data_source_block           CaSiN2
_cod_original_cell_volume        790.422297146
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'Ca16 Si16 N32'
_cod_database_code               4002800
_cod_struct_determination_method theoretical