LMucko/crystallography-open-database huggingface dataset:
Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
Rodríguez-Hernández, P.; López-Solano, J.; Radescu, S.; Mujica, A.; Muñoz, A.; Errandonea, D.; Pellicer-Porres, J.; Segura, A.; Ferrer-Roca, Ch.; Manjón, F. J.; Kumard, R. S.; Tschaunerd, O.; Aquilantie, G.; Journal of Physics and Chemistry of Solids 67 (2006) 2164–2171; doi:10.1016/j.jpcs.2006.05.011

data_1546035
_publ_section_title
;
 Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
;
_journal_issue                   9-10
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              2164
_journal_page_last               2171
_journal_paper_doi               10.1016/j.jpcs.2006.05.011
_journal_volume                  67
_journal_year                    2006
_chemical_formula_sum            'Ca O4 W'
_chemical_name_mineral           Fergusonite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.091(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.069(2)
_cell_length_b                   10.851(5)
_cell_length_c                   5.081(7)
_cell_measurement_pressure       1.13e7
_diffrn_ambient_pressure         1.13e7
_cod_struct_determination_method 'powder diffraction'
_cod_database_code               1546035
Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
Rodríguez-Hernández, P.; López-Solano, J.; Radescu, S.; Mujica, A.; Muñoz, A.; Errandonea, D.; Pellicer-Porres, J.; Segura, A.; Ferrer-Roca, Ch.; Manjón, F. J.; Kumard, R. S.; Tschaunerd, O.; Aquilantie, G.; Journal of Physics and Chemistry of Solids 67 (2006) 2164–2171; doi:10.1016/j.jpcs.2006.05.011

data_1546036
_publ_section_title
;
 Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
;
_journal_issue                   9-10
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              2164
_journal_page_last               2171
_journal_paper_doi               10.1016/j.jpcs.2006.05.011
_journal_volume                  67
_journal_year                    2006
_chemical_formula_sum            'O4 Sr W'
_chemical_name_mineral           Scheelite
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.391(8)
_cell_length_b                   5.391(8)
_cell_length_c                   11.893(7)
_cell_measurement_pressure       2e5
_diffrn_ambient_pressure         2e5
_cod_struct_determination_method 'powder diffraction'
_cod_database_code               1546036
Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
Rodríguez-Hernández, P.; López-Solano, J.; Radescu, S.; Mujica, A.; Muñoz, A.; Errandonea, D.; Pellicer-Porres, J.; Segura, A.; Ferrer-Roca, Ch.; Manjón, F. J.; Kumard, R. S.; Tschaunerd, O.; Aquilantie, G.; Journal of Physics and Chemistry of Solids 67 (2006) 2164–2171; doi:10.1016/j.jpcs.2006.05.011

data_1546037
_publ_section_title
;
 Theoretical and experimental study of CaWO~4~ and SrWO~4~ under pressure
;
_journal_issue                   9-10
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              2164
_journal_page_last               2171
_journal_paper_doi               10.1016/j.jpcs.2006.05.011
_journal_volume                  67
_journal_year                    2006
_chemical_formula_sum            'O4 Sr W'
_chemical_name_mineral           Fergusonite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.35(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.263(9)
_cell_length_b                   11.182(6)
_cell_length_c                   5.231(6)
_cell_measurement_pressure       1.1e7
_diffrn_ambient_pressure         1.1e7
_cod_struct_determination_method 'powder diffraction'
_cod_database_code               1546037
Mario Tribaudino; To be published in mineralogical magazine  () –; doi:

data_3000127
_journal_name_full               'To be published in mineralogical magazine'
_chemical_formula_sum            'Ca0.2 Co1.8 O6 Si2'
_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                 108.430(15)
_cell_angle_gamma                90
_cell_length_a                   9.719(2)
_cell_length_b                   8.955(3)
_cell_length_c                   5.2420(10)
_cell_measurement_temperature    293(2)
_cell_volume                     432.83(19)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1538
_cod_database_code               3000127
_cod_hold_until_date             2017-10-17
Mario Tribaudino; To be published in mineralogical magazine  () –; doi:

data_3000128
_journal_name_full               'To be published in mineralogical magazine'
_chemical_formula_sum
'Al0.03 Ca0.12 Cr0.03 Fe0.25 Mg1.56 Mn0.01 Na0 O6 Si2'
_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                 108.470(15)
_cell_angle_gamma                90
_cell_length_a                   9.675(2)
_cell_length_b                   8.869(3)
_cell_length_c                   5.2170(10)
_cell_measurement_temperature    293(2)
_cell_volume                     424.60(19)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1266
_cod_database_code               3000128
_cod_hold_until_date             2017-07-17
Mario Tribaudino; To be published in mineralogical magazine  () –; doi:

data_3000129
_journal_name_full               'To be published in mineralogical magazine'
_chemical_formula_sum
'Al0.03 Ca0.12 Cr0.03 Fe0.29 Mg1.53 Mn0.01 Na0.01 O6 Si1.97 Ti0'
_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                 108.500(15)
_cell_angle_gamma                90
_cell_length_a                   9.675(2)
_cell_length_b                   8.882(3)
_cell_length_c                   5.2120(10)
_cell_measurement_temperature    293(2)
_cell_volume                     424.74(19)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1977
_cod_database_code               3000129
_cod_hold_until_date             2017-07-17
Pb3Al2F12 : Crystal structure of a cyclo-fluoroaluminate related to Ba3Al2F12
Decap, G.; Retoux, R.; Calage, Y.; Zeitschrift fur Anorganische und Allgemeine Chemie 620 (1994) 1449–1454; doi:10.1002/zaac.19946200822

data_1546071
_publ_section_title
;
 Pb3Al2F12 : Crystal structure of a cyclo-fluoroaluminate related to
 Ba3Al2F12
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              1449
_journal_page_last               1454
_journal_paper_doi               10.1002/zaac.19946200822
_journal_volume                  620
_journal_year                    1994
_chemical_formula_sum            'Al2 F12 Pb3'
_chemical_formula_weight         903.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.59(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.435(6)
_cell_length_b                   9.610(5)
_cell_length_c                   10.100(9)
_cell_volume                     915.7(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    55.379
_exptl_crystal_density_diffrn    6.554
_exptl_crystal_F_000             1520
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2135
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_gt          0.0465
_cod_data_source_file            Z-Anorg-Allg-Chem-1994-620-1449-1454.cif
_cod_data_source_block           Pb3Al2F12
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1546071
Ambient- and low-temperature crystal structure of vanadyl hydrogen phosphate (VO)2H4P2O9
Torardi, C. C.; Calabrese, J. C.; Inorganic Chemistry 23 (1984) 1308–1310; doi:10.1021/ic00178a002

data_4345872
_publ_section_title
;
 Ambient- and low-temperature crystal structure of vanadyl hydrogen
 phosphate (VO)2H4P2O9
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1308
_journal_page_last               1310
_journal_paper_doi               10.1021/ic00178a002
_journal_volume                  23
_journal_year                    1984
_chemical_formula_sum            'H4 O11 P2 V2'
_chemical_formula_weight         343.86
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.416(1)
_cell_length_b                   9.592(2)
_cell_length_c                   5.689(1)
_cell_volume                     404.68(12)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.758
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_F_000             336
_refine_ls_number_parameters     58
_refine_ls_number_reflns         605
_refine_ls_R_factor_gt           0.022
_refine_ls_wR_factor_gt          0.023
_cod_data_source_file            Inorg-Chem-1984-23-1308-1310-1.cif
_cod_data_source_block           (VO)2H4P2O9-RT
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4345872
Ambient- and low-temperature crystal structure of vanadyl hydrogen phosphate (VO)2H4P2O9
Torardi, C. C.; Calabrese, J. C.; Inorganic Chemistry 23 (1984) 1308–1310; doi:10.1021/ic00178a002

data_4345873
_publ_section_title
;
 Ambient- and low-temperature crystal structure of vanadyl hydrogen
 phosphate (VO)2H4P2O9
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1308
_journal_page_last               1310
_journal_paper_doi               10.1021/ic00178a002
_journal_volume                  23
_journal_year                    1984
_chemical_formula_sum            'H4 O11 P2 V2'
_chemical_formula_weight         343.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 120.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.159(2)
_cell_length_b                   7.401(1)
_cell_length_c                   11.360(2)
_cell_volume                     806.5(3)
_diffrn_ambient_temperature      143
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.768
_exptl_crystal_density_diffrn    2.832
_exptl_crystal_F_000             672
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1646
_refine_ls_R_factor_gt           0.063
_refine_ls_wR_factor_gt          0.092
_cod_data_source_file            Inorg-Chem-1984-23-1308-1310-2.cif
_cod_data_source_block           (VO)2H4P2O9-LT
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345873
Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations
Zhu, Zhuoying; Chu, Iek-Heng; Ong, Shyue Ping; Chemistry of Materials 29 (2017) 2474–; doi:10.1021/acs.chemmater.6b04049

data_4002762
_publ_section_title
;
 Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted
 from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular
 Dynamics Simulations
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2474
_journal_paper_doi               10.1021/acs.chemmater.6b04049
_journal_volume                  29
_journal_year                    2017
_chemical_formula_structural     Li3Y(PS4)2
_chemical_formula_sum            'Li12 P8 S32 Y4'
_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                90.00000000
_cell_angle_beta                 122.34621952
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   17.10219510
_cell_length_b                   9.28947666
_cell_length_c                   9.14051850
_cell_volume                     1226.828
_cod_data_source_file            LYPS.cif
_cod_data_source_block           Li3Y(PS4)2
_cod_original_cell_volume        1226.82756023
_cod_original_formula_sum        'Li12 Y4 P8 S32'
_cod_database_code               4002762
_cod_struct_determination_method theoretical
Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations
Zhu, Zhuoying; Chu, Iek-Heng; Ong, Shyue Ping; Chemistry of Materials 29 (2017) 2474–; doi:10.1021/acs.chemmater.6b04049

data_4002763
_publ_section_title
;
 Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted
 from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular
 Dynamics Simulations
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2474
_journal_paper_doi               10.1021/acs.chemmater.6b04049
_journal_volume                  29
_journal_year                    2017
_chemical_formula_structural     Li5P(S2Cl)2
_chemical_formula_sum            'Cl4 Li10 P2 S8'
_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                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   7.21208999
_cell_length_b                   10.49427605
_cell_length_c                   6.02392568
_cell_volume                     455.925
_cod_data_source_file            LPSCl.cif
_cod_data_source_block           Li5P(S2Cl)2
_cod_original_cell_volume        455.924810475
_cod_original_formula_sum        'Li10 P2 S8 Cl4'
_cod_database_code               4002763
_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_4002764
_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     Ba2Si5N8
_chemical_formula_sum            'Ba4 N16 Si10'
_space_group_IT_number           31
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   5.82944063
_cell_length_b                   7.02306716
_cell_length_c                   9.46391874
_cell_volume                     387.458
_cod_data_source_file            1.cif
_cod_data_source_block           Ba2Si5N8
_cod_original_cell_volume        387.458067233
_cod_original_sg_symbol_H-M      Pmn2_1
_cod_original_formula_sum        'Ba4 Si10 N16'
_cod_database_code               4002764
_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_4002765
_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     Li2Ca(SiN2)2
_chemical_formula_sum            'Ca12 Li24 N48 Si24'
_space_group_IT_number           205
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            12
_cell_length_a                   10.63124455
_cell_length_b                   10.63124455
_cell_length_c                   10.63124455
_cell_volume                     1201.579
_cod_data_source_file            10.cif
_cod_data_source_block           Li2Ca(SiN2)2
_cod_original_cell_volume        1201.57898727
_cod_original_sg_symbol_H-M      Pa3
_cod_original_formula_sum        'Li24 Ca12 Si24 N48'
_cod_database_code               4002765
_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_4002766
_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     LiCaAlN2
_chemical_formula_sum            'Al4 Ca4 Li4 N8'
_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                 90.20284616
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   5.79953445
_cell_length_b                   6.89151779
_cell_length_c                   5.83347443
_cell_volume                     233.148
_cod_data_source_file            11.cif
_cod_data_source_block           LiCaAlN2
_cod_original_cell_volume        233.148481347
_cod_original_sg_symbol_H-M      P2_1/c
_cod_original_formula_sum        'Li4 Ca4 Al4 N8'
_cod_database_code               4002766
_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_4002767
_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     LiCaAlN2
_chemical_formula_sum            'Al12 Ca12 Li12 N24'
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 92.07750331
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            12
_cell_length_a                   5.82537121
_cell_length_b                   10.06704564
_cell_length_c                   12.03163505
_cell_volume                     705.123
_cod_data_source_file            12.cif
_cod_data_source_block           LiCaAlN2
_cod_original_cell_volume        705.122769953
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'Li12 Ca12 Al12 N24'
_cod_database_code               4002767
_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_4002768
_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     SrLi2(SiN2)2
_chemical_formula_sum            'Li24 N48 Si24 Sr12'
_space_group_IT_number           205
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            12
_cell_length_a                   10.79418292
_cell_length_b                   10.79418292
_cell_length_c                   10.79418292
_cell_volume                     1257.678
_cod_data_source_file            13.cif
_cod_data_source_block           SrLi2(SiN2)2
_cod_original_cell_volume        1257.67758353
_cod_original_sg_symbol_H-M      Pa3
_cod_original_formula_sum        'Sr12 Li24 Si24 N48'
_cod_database_code               4002768
_cod_struct_determination_method theoretical