LMucko/crystallography-open-database huggingface dataset:
The crystal structure and transport properties of Ni Rh~2~ Se~4~
Bouchard, R J; Inorganic Chemistry 8 (1969) 850–856; doi:10.1021/ic50074a030

data_1008058
_publ_section_title
;
The crystal structure and transport properties of Ni Rh~2~ Se~4~
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              850
_journal_page_last               856
_journal_paper_doi               10.1021/ic50074a030
_journal_volume                  8
_journal_year                    1969
_chemical_formula_structural     'Ni Rh2 Se4'
_chemical_formula_sum            'Ni Rh2 Se4'
_chemical_name_systematic        'Nickel dirhodium(III) selenide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.24(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2821(7)
_cell_length_b                   3.6491(4)
_cell_length_c                   10.844(1)
_cell_volume                     248.4
_refine_ls_R_factor_all          0.053
_cod_database_code               1008058
Structure cristalline et moleculaire de K Sb F~3~ N O~3~
Bourgault, M; Ducourant, M B; Mascherpa Corral, D; Fourcade, R; Journal of Fluorine Chemistry 17 (1981) 215–224; doi:10.1016/S0022-1139(00)81284-1

data_1008059
_publ_section_title
;
Structure cristalline et moleculaire de K Sb F~3~ N O~3~
;
_journal_coden_ASTM              JFLCAR
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              215
_journal_page_last               224
_journal_paper_doi               10.1016/S0022-1139(00)81284-1
_journal_volume                  17
_journal_year                    1981
_chemical_formula_structural     'K Sb F3 N O3'
_chemical_formula_sum            'F3 K N O3 Sb'
_chemical_name_systematic        'Potassium antimony trifluoride nitrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.911(2)
_cell_length_b                   7.861(1)
_cell_length_c                   18.092(3)
_cell_volume                     1125.1
_exptl_crystal_density_meas      3.29
_refine_ls_R_factor_all          0.044
_cod_database_code               1008059
Etude de la substitution du groupement Si O~4~ par (O H)~4~ dans les composes Al~2~ Ca~3~ (O H)~12~ et Al~2~ Ca~3~ (Si O~4~)~2.16~ (O H)~3.36~ de type grenat
Cohen-Addad, C; Ducros, P; Bertaut, E F; Acta Crystallographica (1,1948-23,1967) 23 (1967) 220–230; doi:10.1107/S0365110X67002518

data_1008060
_publ_section_title
;
Etude de la substitution du groupement Si O~4~ par (O H)~4~ dans les
composes Al~2~ Ca~3~ (O H)~12~ et Al~2~ Ca~3~ (Si O~4~)~2.16~ (O
H)~3.36~ de type grenat
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              220
_journal_page_last               230
_journal_paper_doi               10.1107/S0365110X67002518
_journal_volume                  23
_journal_year                    1967
_chemical_formula_structural     'Al2 Ca3 (O H)12'
_chemical_formula_sum            'Al2 Ca3 H12 O12'
_chemical_name_systematic        'Dialuminium tricalcium hydroxide'
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.57
_cell_length_b                   12.57
_cell_length_c                   12.57
_cell_volume                     1986.1
_cod_original_formula_sum        'H12 Al2 Ca3 O12'
_cod_database_code               1008060
The crystal structure of dimanganese iron carbonyl, Mn~2~ Fe (C O)~14~
Agron, P A; Ellison, R D; Levy, H A; Acta Crystallographica (1,1948-23,1967) 23 (1967) 1079–1086; doi:10.1107/S0365110X67004281

data_1008061
_publ_section_title
;
The crystal structure of dimanganese iron carbonyl, Mn~2~ Fe (C O)~14~
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              1079
_journal_page_last               1086
_journal_paper_doi               10.1107/S0365110X67004281
_journal_volume                  23
_journal_year                    1967
_chemical_formula_structural     'Mn2 Fe (C O)14'
_chemical_formula_sum            'C14 Fe Mn2 O14'
_chemical_name_systematic        14-Carbonyltrio-dimanganeseiron
_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                 97.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.935(4)
_cell_length_b                   14.287(4)
_cell_length_c                   11.732(4)
_cell_volume                     1984.6
_exptl_crystal_density_meas      1.87
_refine_ls_R_factor_all          0.0247
_cod_original_formula_sum        'Fe Mn2 O14'
_cod_database_code               1008061
Structural aspects of the hexagonal to orthorhombic transition in stoichiometric Ba V S~3~
Ghedira, M; Chenavas, J; Sayetat, F; Marezio, M; Massenet, O; Mercier, J; Acta Crystallographica B (24,1968-38,1982) 37 (1981) 1491–1496; doi:10.1107/S0567740881006420

data_1008062
_publ_section_title
;
Structural aspects of the hexagonal to orthorhombic transition in
stoichiometric Ba V S~3~
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1491
_journal_page_last               1496
_journal_paper_doi               10.1107/S0567740881006420
_journal_volume                  37
_journal_year                    1981
_chemical_formula_structural     'Ba V S3'
_chemical_formula_sum            'Ba S3 V'
_chemical_name_systematic        'Barium vanadium(IV) sulfide'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.7283(5)
_cell_length_b                   6.7283
_cell_length_c                   5.6263(5)
_cell_volume                     220.6
_refine_ls_R_factor_all          0.011
_cod_database_code               1008062
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti Te~2~ et Ti Se Te
Arnaud, Y; Chevreton, M; Journal of Solid State Chemistry 39 (1981) 230–239; doi:10.1016/0022-4596(81)90336-4

data_1008063
_publ_section_title
;
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti
Te~2~ et Ti Se Te
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              230
_journal_page_last               239
_journal_paper_doi               10.1016/0022-4596(81)90336-4
_journal_volume                  39
_journal_year                    1981
_chemical_formula_structural     'Ti Te2'
_chemical_formula_sum            'Te2 Ti'
_chemical_name_systematic        'Titanium telluride'
_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                   3.777(3)
_cell_length_b                   3.777
_cell_length_c                   6.498(6)
_cell_volume                     80.3
_refine_ls_R_factor_all          0.034
_cod_database_code               1008063
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti Te~2~ et Ti Se Te
Arnaud, Y; Chevreton, M; Journal of Solid State Chemistry 39 (1981) 230–239; doi:10.1016/0022-4596(81)90336-4

data_1008064
_publ_section_title
;
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti
Te~2~ et Ti Se Te
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              230
_journal_page_last               239
_journal_paper_doi               10.1016/0022-4596(81)90336-4
_journal_volume                  39
_journal_year                    1981
_chemical_formula_structural     'Ti Se Te'
_chemical_formula_sum            'Se Te Ti'
_chemical_name_systematic        'Titanium selenide telluride'
_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                   3.651(3)
_cell_length_b                   3.651
_cell_length_c                   6.317(6)
_cell_volume                     72.9
_refine_ls_R_factor_all          0.039
_cod_database_code               1008064
The crystal structure of the molecular addition compound xenon difluoride-xenon tetrafluoride
Burns, J H; Ellison, R D; Levy, H A; Journal of Physical Chemistry 67 (1963) 1569–1570; doi:

data_1008065
_publ_section_title
;
The crystal structure of the molecular addition compound xenon
difluoride-xenon tetrafluoride
;
_journal_coden_ASTM              JPCHAX
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              1569
_journal_page_last               1570
_journal_volume                  67
_journal_year                    1963
_chemical_formula_structural     'Xe F2 Xe F4'
_chemical_formula_sum            'F6 Xe2'
_chemical_name_systematic        'Xenon difluoride xenon tetrafluoride'
_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                 92.67
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.64
_cell_length_b                   7.33
_cell_length_c                   6.4
_cell_volume                     311.2
_cod_database_code               1008065
Structure du nouveau compose U Fe O~4~
Bachmann, M; Bertaut, E F; Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 90 (1967) 257–258; doi:

data_1008066
_publ_section_title              'Structure du nouveau compose U Fe O~4~'
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              257
_journal_page_last               258
_journal_volume                  90
_journal_year                    1967
_chemical_formula_structural     'U Fe O4'
_chemical_formula_sum            'Fe O4 U'
_chemical_name_systematic        'Uranium(VI) iron oxide'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.888
_cell_length_b                   11.937
_cell_length_c                   5.11
_cell_volume                     298.2
_refine_ls_R_factor_all          0.018
_cod_database_code               1008066
Structure de U Cr O~4~
Bacmann, M; Bertaut, E F; Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 87 (1964) 275–276; doi:

data_1008067
_publ_section_title              'Structure de U Cr O~4~'
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              275
_journal_page_last               276
_journal_volume                  87
_journal_year                    1964
_chemical_formula_structural     'U Cr O4'
_chemical_formula_sum            'Cr O4 U'
_chemical_name_systematic        'Chromium uranium(V) oxide'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.871
_cell_length_b                   11.787
_cell_length_c                   5.053
_cell_volume                     290.1
_cod_database_code               1008067
Etude des systemes Me(I)~2~ Be F~4~ - Na~2~ Be F~4~
Pontonnier, L; Caillet, M; Aleonard, S; Materials Research Bulletin 7 (1972) 799–812; doi:10.1016/0025-5408(72)90130-4

data_1008068
_publ_section_title
;
Etude des systemes Me(I)~2~ Be F~4~ - Na~2~ Be F~4~
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              799
_journal_page_last               812
_journal_paper_doi               10.1016/0025-5408(72)90130-4
_journal_volume                  7
_journal_year                    1972
_chemical_formula_structural     'Rb3 Na Be2 F8'
_chemical_formula_sum            'Be2 F8 Na Rb3'
_chemical_name_systematic
;
Rubidium sodium tetrafluoroberyllate (1.5/.5/1)
;
_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                   5.805(2)
_cell_length_b                   5.805
_cell_length_c                   7.556
_cell_volume                     220.5
_refine_ls_R_factor_all          0.09
_cod_depositor_comments
;

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'Be F4 Na.5 Rb1.5'
_cod_database_code               1008068
Parametres atomiques et structure magnetique de U Cr O~4~
Bacmann, M; Bertaut, E F; Bassi, G; Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 88 (1965) 214–218; doi:

data_1008069
_publ_section_title
;
Parametres atomiques et structure magnetique de U Cr O~4~
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              214
_journal_page_last               218
_journal_volume                  88
_journal_year                    1965
_chemical_formula_structural     'U Cr O4'
_chemical_formula_sum            'Cr O4 U'
_chemical_name_systematic        'Chromium uranium(V) oxide'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.871
_cell_length_b                   11.787
_cell_length_c                   5.053
_cell_volume                     290.1
_refine_ls_R_factor_all          0.1
_cod_database_code               1008069
Etude des phases du systeme Fe V O~4~ - V O~2~, obtenues par synthese hydrothermale a 70 kbar et 1273k
Muller, J; Joubert, J C; Marezio, M; Journal of Solid State Chemistry 18 (1976) 357–362; doi:10.1016/0022-4596(76)90118-3

data_1008070
_publ_section_title
;
Etude des phases du systeme Fe V O~4~ - V O~2~, obtenues par synthese
hydrothermale a 70 kbar et 1273k
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              357
_journal_page_last               362
_journal_paper_doi               10.1016/0022-4596(76)90118-3
_journal_volume                  18
_journal_year                    1976
_chemical_formula_structural     'Fe0.75 V0.75 V0.5 O4'
_chemical_formula_sum            'Fe0.75 O4 V1.25'
_chemical_name_systematic
;
Iron vanadium oxide (.8/1.3/4) - prepared at 70kbar and 1273K
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.49
_cell_length_b                   5.55
_cell_length_c                   4.88
_cell_volume                     121.6
_exptl_crystal_pressure_history  'prepared at 70kbar'
_exptl_crystal_thermal_history   'prepared at 70kbar and 1273K'
_refine_ls_R_factor_all          0.048
_cod_original_formula_sum        'Fe.75 O4 V1.25'
_cod_database_code               1008070
Crystal Structure of Uranium(IV) Tetraiodide by X-ray and Neutron Diffraction
Levy, J H; Taylor, J C; Waugh, A B; Inorganic Chemistry 19 (1980) 672–674; doi:10.1021/ic50205a019

data_1008071
_publ_section_title
;
Crystal Structure of Uranium(IV) Tetraiodide by X-ray and Neutron
Diffraction
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              672
_journal_page_last               674
_journal_paper_doi               10.1021/ic50205a019
_journal_volume                  19
_journal_year                    1980
_chemical_formula_structural     'U I4'
_chemical_formula_sum            'I4 U'
_chemical_name_systematic        'Uranium(IV) iodide'
_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                 90.54(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.967(6)
_cell_length_b                   8.472(4)
_cell_length_c                   7.510(3)
_cell_volume                     888.6
_refine_ls_R_factor_all          0.129
_cod_database_code               1008071
Structure du Phosphure de Cobalt et de Manganese
Fruchart, D; Bacmann, M; Chaudouet, P; Acta Crystallographica B (24,1968-38,1982) 36 (1980) 2759–2761; doi:10.1107/S0567740880009910

data_1008072
_publ_section_title
;
Structure du Phosphure de Cobalt et de Manganese
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2759
_journal_page_last               2761
_journal_paper_doi               10.1107/S0567740880009910
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     'Co Mn P'
_chemical_formula_sum            'Co Mn P'
_chemical_name_systematic        'Cobalt manganese phosphide (1/1/1)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_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                   5.947(1)
_cell_length_b                   3.504(2)
_cell_length_c                   6.726(2)
_cell_volume                     140.2
_refine_ls_R_factor_all          0.033
_cod_database_code               1008072
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
Muller, O; Roy, R; Advances in Chemistry Series 98 (1971) 28–38; doi:

data_1008073
_publ_section_title
;
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
;
_journal_coden_ASTM              ADCSAJ
_journal_name_full               'Advances in Chemistry Series'
_journal_page_first              28
_journal_page_last               38
_journal_volume                  98
_journal_year                    1971
_chemical_formula_structural     'Sr2 Pd O3'
_chemical_formula_sum            'O3 Pd Sr2'
_chemical_name_systematic        'Distrontium palladium oxide'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.97
_cell_length_b                   3.544
_cell_length_c                   12.84
_cell_volume                     180.7
_refine_ls_R_factor_all          0.066
_cod_database_code               1008073
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
Muller, O; Roy, R; Advances in Chemistry Series 98 (1971) 28–38; doi:

data_1008074
_publ_section_title
;
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
;
_journal_coden_ASTM              ADCSAJ
_journal_name_full               'Advances in Chemistry Series'
_journal_page_first              28
_journal_page_last               38
_journal_volume                  98
_journal_year                    1971
_chemical_formula_structural     'Sr Pd3 O4'
_chemical_formula_sum            'O4 Pd3 Sr'
_chemical_name_systematic        'Strontium tripalladium oxide'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.826
_cell_length_b                   5.826
_cell_length_c                   5.826
_cell_volume                     197.7
_refine_ls_R_factor_all          0.058
_cod_database_code               1008074