LMucko/crystallography-open-database huggingface dataset:
The manganite Nd0.5 Sr0.5 Mn O3: a rare distortion of the perovskite
Caignaert, V; Millange, F; Hervieu, M; Suard, E; Raveau, B; Solid State Communications 99 (1996) 173–177; doi:10.1016/0038-1098(96)00189-5

data_1001765
_publ_section_title
;
The manganite Nd0.5 Sr0.5 Mn O3: a rare distortion of the perovskite
;
_journal_coden_ASTM              SSCOA4
_journal_issue                   3
_journal_name_full               'Solid State Communications'
_journal_page_first              173
_journal_page_last               177
_journal_paper_doi               10.1016/0038-1098(96)00189-5
_journal_volume                  99
_journal_year                    1996
_chemical_formula_structural     'Nd0.5 Sr0.5 (Mn O3)'
_chemical_formula_sum            'Mn Nd0.5 O3 Sr0.5'
_chemical_name_systematic
;
Neodymium strontium manganese oxide (0.5/0.5/1/3)
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.431(2)
_cell_length_b                   7.625(2)
_cell_length_c                   5.477(2)
_cell_volume                     226.8
_refine_ls_R_factor_all          0.028
_cod_original_formula_sum        'Mn Nd.5 O3 Sr.5'
_cod_database_code               1001765
New molybdeno- and tungstodiphosphates with the (N H4)2 Mo O2 P2 O7chain-like structure
Borel, M-M; Leclaire, A; Chardon, J; Michel, C; Raveau, B; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Ser. II (1994-) 324 (1997) 189–195; doi:

data_1001766
_publ_section_title
;
New molybdeno- and tungstodiphosphates with the (N H4)2 Mo O2 P2
O7chain-like structure
;
_journal_coden_ASTM              CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first              189
_journal_page_last               195
_journal_volume                  324
_journal_year                    1997
_chemical_formula_structural     'K2 (W P2 O9)'
_chemical_formula_sum            'K2 O9 P2 W'
_chemical_name_systematic        'Dipotassium catena-tungstodiphosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 98.34(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.766(1)
_cell_length_b                   8.002(1)
_cell_length_c                   15.497(1)
_cell_volume                     1689.0
_refine_ls_R_factor_all          0.039
_cod_database_code               1001766
Li Mo P2 O7
Ledain, S; Leclaire, A; Borel, M M; Raveau, B; Acta Crystallographica C (39,1983-) 52 (1996) 1593–1594; doi:

data_1001767
_publ_section_title              'Li Mo P2 O7'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1593
_journal_page_last               1594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Li Mo (P2 O7)'
_chemical_formula_sum            'Li Mo O7 P2'
_chemical_name_systematic        'Lithium molybdenum(III) diphosphate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.33(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8984(4)
_cell_length_b                   8.3919(8)
_cell_length_c                   7.034(1)
_cell_volume                     272.8
_refine_ls_R_factor_all          0.029
_cod_database_code               1001767
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C; Acta Crystallographica B (39,1983-) 49 (1993) 812–817; doi:

data_1001768
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
_journal_coden_ASTM              ASBSDK
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              812
_journal_page_last               817
_journal_volume                  49
_journal_year                    1993
_chemical_compound_source        'synthetic by slow diffusion'
_chemical_formula_structural     'Ca (O H)2'
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_mineral           Portlandite
_chemical_name_systematic        'Calcium hydroxide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.589(8)
_cell_length_b                   3.589(8)
_cell_length_c                   4.911(14)
_cell_volume                     54.8
_exptl_crystal_density_meas      2.24
_refine_ls_R_factor_all          0.028
_cod_original_formula_sum        'H2 Ca O2'
_cod_database_code               1001768
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
Desgranges, L; Grebille, D; Calvarin, g; Chevrier, G; Floquet, N; Niepce, J-C; Acta Crystallographica B (39,1983-) 49 (1993) 812–817; doi:

data_1001769
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
_journal_coden_ASTM              ASBSDK
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              812
_journal_page_last               817
_journal_volume                  49
_journal_year                    1993
_chemical_compound_source        'synthetic by slow diffusion'
_chemical_formula_structural     'Ca (O H)2'
_chemical_formula_sum            'Ca H2 O2'
_chemical_name_mineral           Portlandite
_chemical_name_systematic        'Calcium hydroxide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.589(8)
_cell_length_b                   3.589(8)
_cell_length_c                   4.911(14)
_cell_volume                     54.8
_exptl_crystal_density_meas      2.24
_refine_ls_R_factor_all          0.019
_cod_original_formula_sum        'H2 Ca O2'
_cod_database_code               1001769
Le dichlorure et le dibromure de calcium hexahydrates
Leclaire, A; Borel, M M; Acta Crystallographica B (24,1968-38,1982) 33 (1977) 2938–2940; doi:10.1107/S0567740877009881

data_1001770
_publ_section_title
;
Le dichlorure et le dibromure de calcium hexahydrates
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2938
_journal_page_last               2940
_journal_paper_doi               10.1107/S0567740877009881
_journal_volume                  33
_journal_year                    1977
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ca Cl2 (H2 O)6'
_chemical_formula_sum            'Ca Cl2 H12 O6'
_chemical_name_mineral           Antarcticite
_chemical_name_systematic        'Calcium chloride hexahydrate'
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.876(2)
_cell_length_b                   7.876(2)
_cell_length_c                   3.954(1)
_cell_volume                     212.4
_exptl_crystal_density_meas      1.71
_refine_ls_R_factor_all          0.068
_cod_original_formula_sum        'H12 Ca Cl2 O6'
_cod_database_code               1001770
Structure cristalline de Rb Al Si3 O8
Gasperin, M; Acta Crystallographica B (24,1968-38,1982) 27 (1971) 854–855; doi:10.1107/S0567740871003078

data_1001771
_publ_section_title              'Structure cristalline de Rb Al Si3 O8'
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              854
_journal_page_last               855
_journal_paper_doi               10.1107/S0567740871003078
_journal_volume                  27
_journal_year                    1971
_chemical_compound_source
;
sanidine - artificial from gel at 873 K, 1 kbar, for 7 d
;
_chemical_formula_structural     'Rb (Al Si3 O8)'
_chemical_formula_sum            'Al O8 Rb Si3'
_chemical_name_common            'Rubidium feldspar'
_chemical_name_systematic        'Rubidium tecto-alumotrisilicate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 116.4
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.82
_cell_length_b                   12.992
_cell_length_c                   7.161
_cell_volume                     735.0
_refine_ls_R_factor_all          0.07
_cod_database_code               1001771
Sur les silicogermanates Ba (Si2-x Gex) O5 isotypes de la sanbornite
Goreaud, M; Choisnet, J; Raveau, B; Deschanvres, A; Revue de Chimie Minerale 11 (1974) 207–216; doi:

data_1001772
_publ_section_title
;
Sur les silicogermanates Ba (Si2-x Gex) O5 isotypes de la sanbornite
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              207
_journal_page_last               216
_journal_volume                  11
_journal_year                    1974
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ba (Si2 O5)'
_chemical_formula_sum            'Ba O5 Si2'
_chemical_name_mineral           Sanbornite
_chemical_name_systematic        'Barium phyllo-disilicate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.634
_cell_length_b                   7.69
_cell_length_c                   13.512
_cell_volume                     481.5
_exptl_crystal_density_meas      3.79
_refine_ls_R_factor_all          0.065
_cod_database_code               1001772
Sur de nouveaux germanates et silicates de type benitoite
Choisnet, J; Deschanvres, A; Raveau, B; Journal of Solid State Chemistry 4 (1972) 209–218; doi:10.1016/0022-4596(72)90107-7

data_1001773
_publ_section_title
;
Sur de nouveaux germanates et silicates de type benitoite
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              209
_journal_page_last               218
_journal_paper_doi               10.1016/0022-4596(72)90107-7
_journal_volume                  4
_journal_year                    1972
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ba Sn (Si3 O9)'
_chemical_formula_sum            'Ba O9 Si3 Sn'
_chemical_name_mineral           Pabstite
_chemical_name_systematic        'Barium tin(IV) cyclo-trisilicate'
_space_group_IT_number           188
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.728(5)
_cell_length_b                   6.728(5)
_cell_length_c                   9.838(5)
_cell_volume                     385.7
_refine_ls_R_factor_all          0.103
_cod_database_code               1001773
Structure de la tachydrite
Leclaire, A; Borel, M M; Monier, J C; Acta Crystallographica B (24,1968-38,1982) 36 (1980) 2734–2735; doi:10.1107/S0567740880009806

data_1001774
_publ_section_title              'Structure de la tachydrite'
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2734
_journal_page_last               2735
_journal_paper_doi               10.1107/S0567740880009806
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        'synthetic from solution at 348 K'
_chemical_formula_structural     'Ca Mg2 Cl6 (H2 O)12'
_chemical_formula_sum            'Ca Cl6 H24 Mg2 O12'
_chemical_name_mineral           Tachyhydrite
_chemical_name_systematic        'Calcium dimagnesium chloride dodecahydrate'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                76.04(2)
_cell_angle_beta                 76.04(2)
_cell_angle_gamma                76.04(2)
_cell_formula_units_Z            1
_cell_length_a                   8.215(2)
_cell_length_b                   8.215(2)
_cell_length_c                   8.215(2)
_cell_volume                     512.2
_exptl_crystal_density_meas      1.63
_refine_ls_R_factor_all          0.021
_cod_original_sg_symbol_H-M      'R -3 R'
_cod_original_formula_sum        'H24 Ca Cl6 Mg2 O12'
_cod_database_code               1001774
Synthese et identification de deux oxydes doubles de tantale et d'etain.
Gasperin, M; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 240 (1955) 2340–2342; doi:

data_1001775
_publ_section_title
;
Synthese et identification de deux oxydes doubles de tantale et d'etain.
;
_journal_coden_ASTM              COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first              2340
_journal_page_last               2342
_journal_volume                  240
_journal_year                    1955
_chemical_compound_source
;
synthetic from melt, and from Sukula, SW Finland
;
_chemical_formula_structural     'Sn (Ta O3)'
_chemical_formula_sum            'O3 Sn Ta'
_chemical_name_mineral           Sukulaite
_chemical_name_systematic        'Tin tantalate(IV)'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.880(4)
_cell_length_b                   3.880(4)
_cell_length_c                   3.880(4)
_cell_volume                     58.4
_exptl_crystal_density_meas      8.3
_cod_database_code               1001775
Contribution a l'etude de quelques oxydes doubles que forme le tantale avec l'etain, l'uranium et le calcium.
Gasperin, M; Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 83 (1960) 1–21; doi:

data_1001776
_publ_section_title
;
Contribution a l'etude de quelques oxydes doubles que forme le tantale
avec l'etain, l'uranium et le calcium.
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              1
_journal_page_last               21
_journal_volume                  83
_journal_year                    1960
_chemical_compound_source
;
synthetic by heating U Ta2 O8 at 1973 K for 30 min
;
_chemical_formula_structural     'U (Ta2 O7)'
_chemical_formula_sum            'O7 Ta2 U'
_chemical_name_mineral           Uranmicrolite
_chemical_name_systematic        'Uranium ditantalate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.37(5)
_cell_length_b                   10.37(5)
_cell_length_c                   10.37(5)
_cell_volume                     1115.2
_exptl_crystal_thermal_history   'heating U Ta2 O8 at 1973 K for 30 min'
_cod_original_sg_symbol_H-M      'F d -3 m S'
_cod_database_code               1001776
Synthese et identification d'un oxyde double de tantale et d'uranium.
Gasperin, M; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 243 (1956) 1534–1536; doi:

data_1001777
_publ_section_title
;
Synthese et identification d'un oxyde double de tantale et d'uranium.
;
_journal_coden_ASTM              COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first              1534
_journal_page_last               1536
_journal_volume                  243
_journal_year                    1956
_chemical_compound_source
;
synthetic by heating U Ta2 O8 at 1973 K for 30 min
;
_chemical_formula_structural     'U2 (Ta2 O7)'
_chemical_formula_sum            'O7 Ta2 U2'
_chemical_name_mineral           Uranmicrolite
_chemical_name_systematic        'Diuranium ditantalate(III)'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.37
_cell_length_b                   10.37
_cell_length_c                   10.37
_cell_volume                     1115.2
_exptl_crystal_thermal_history   'heating U Ta2 O8 at 1973 K for 30 min'
_cod_original_sg_symbol_H-M      'F d -3 m S'
_cod_database_code               1001777
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par echanges d'ions
Groult, D.; Michel, C.; Raveau, B.; Journal of Inorganic and Nuclear Chemistry 37 (1975) 2203–2205; doi:10.1016/0022-1902(75)80857-8

data_1001778
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM              JINCAO
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1016/0022-1902(75)80857-8
_journal_volume                  37
_journal_year                    1975
_chemical_compound_source        'synthetic from solution, heated to 373 K'
_chemical_formula_structural     'Pb (Nb2 O6) (H2 O)'
_chemical_formula_sum            'H2 Nb2 O7 Pb'
_chemical_name_mineral           Plumbopyrochlore
_chemical_name_systematic        'Lead diniobate hydrate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.578(5)
_cell_length_b                   10.578(5)
_cell_length_c                   10.578(5)
_cell_volume                     1183.6
_exptl_crystal_density_meas      5.68
_exptl_crystal_thermal_history   'heated to 373 K'
_refine_ls_R_factor_all          0.046
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_database_code               1001778
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par echanges d'ions
Groult, D.; Michel, C.; Raveau, B.; Journal of Inorganic and Nuclear Chemistry 37 (1975) 2203–2205; doi:10.1016/0022-1902(75)80857-8

data_1001779
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM              JINCAO
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1016/0022-1902(75)80857-8
_journal_volume                  37
_journal_year                    1975
_chemical_compound_source        'synthetic from solution, heated to 373 K'
_chemical_formula_structural     'Pb Ta2 O6 H2 O'
_chemical_formula_sum            'H2 O7 Pb Ta2'
_chemical_name_mineral           Plumbomicrolite
_chemical_name_systematic        'Lead tantalate hydrate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.560(5)
_cell_length_b                   10.560(5)
_cell_length_c                   10.560(5)
_cell_volume                     1177.6
_exptl_crystal_density_meas      7.66
_exptl_crystal_thermal_history   'heated to 373 K'
_refine_ls_R_factor_all          0.059
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_database_code               1001779
Modifications structurales de l'oxynitrure de silicium sous contraintes thermiques
Billy, M; Labbe, J C; Selvaraj, A; Roult, G; Materials Research Bulletin 15 (1980) 1207–1213; doi:10.1016/0025-5408(80)90022-7

data_1001780
_publ_section_title
;
Modifications structurales de l'oxynitrure de silicium sous contraintes
thermiques
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1207
_journal_page_last               1213
_journal_paper_doi               10.1016/0025-5408(80)90022-7
_journal_volume                  15
_journal_year                    1980
_chemical_compound_source        synthetic
_chemical_formula_structural     'Si2 N2 O'
_chemical_formula_sum            'N2 O Si2'
_chemical_name_mineral           Sinoite
_chemical_name_systematic        'Disilicon dinitride oxide'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.869(2)
_cell_length_b                   5.493(1)
_cell_length_c                   4.849(1)
_cell_volume                     236.2
_exptl_crystal_density_meas      2.77
_refine_ls_R_factor_all          0.08
_cod_database_code               1001780