LMucko/crystallography-open-database huggingface dataset:
X-ray and neutron diffraction studies of the formation and structure of hydrogen intercalated 2H - Nb Se2 phases
Kulikov, L M; Semjonov-Kobzar, A A; Antonova, M M; Chechovsky, A A; Akselrud, L G; Skolozdra, R V; Fruchart, D; Soubeyroux, J L; Journal of Alloys Compd. 244 (1996) 11–15; doi:10.1016/S0925-8388(96)02427-9

data_1008740
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              11
_journal_page_last               15
_journal_paper_doi               10.1016/S0925-8388(96)02427-9
_journal_volume                  244
_journal_year                    1996
_chemical_formula_analytical     'D0.49 Nb Se2'
_chemical_formula_structural     'D0.51 Nb Se2'
_chemical_formula_sum            'D0.51 Nb Se2'
_chemical_name_systematic        'Deuterium niobium selenide (0.51/1/2)'
_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                   3.4369(5)
_cell_length_b                   3.4369(5)
_cell_length_c                   12.958(3)
_cell_volume                     132.6
_refine_ls_R_factor_all          0.056
_cod_original_formula_sum        'D.51 Nb Se2'
_cod_database_code               1008740
X-ray and neutron diffraction studies of the formation and structure of hydrogen intercalated 2H - Nb Se2 phases
Kulikov, L. M.; Semjonov-Kobzar, A. A.; Antonova, M. M.; Chechovsky, A. A.; Akselrud, L. G.; Skolozdra, R. V.; Fruchart, D.; Soubeyroux, J. L.; Journal of Alloys and Compounds 244 (1996) 11–15; doi:10.1016/S0925-8388(96)02427-9

data_1008741
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              11
_journal_page_last               15
_journal_paper_doi               10.1016/S0925-8388(96)02427-9
_journal_volume                  244
_journal_year                    1996
_chemical_formula_structural     'H0.07 Nb Se2'
_chemical_formula_sum            'H0.07 Nb Se2'
_chemical_name_systematic        'Hydrogen niobium selenide (0.07/1/2)'
_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                   3.4461(1)
_cell_length_b                   3.4461(1)
_cell_length_c                   12.5810(4)
_cell_volume                     129.4
_database_code_amcsd             0016622
_exptl_crystal_density_diffrn    6.438
_refine_ls_R_factor_all          0.094
_cod_original_formula_sum        'H.07 Nb Se2'
_cod_database_code               1008741
X-ray and neutron diffraction studies of the formation and structure of hydrogen intercalated 2H - Nb Se2 phases
Kulikov, L M; Semjonov-Kobzar, A A; Antonova, M M; Chechovsky, A A; Akselrud, L G; Skolozdra, R V; Fruchart, D; Soubeyroux, J L; Journal of Alloys Compd. 244 (1996) 11–15; doi:10.1016/S0925-8388(96)02427-9

data_1008742
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              11
_journal_page_last               15
_journal_paper_doi               10.1016/S0925-8388(96)02427-9
_journal_volume                  244
_journal_year                    1996
_chemical_formula_structural     'H0.07 Nb Se2'
_chemical_formula_sum            'H0.07 Nb Se2'
_chemical_name_systematic        'Hydrogen niobium selenide (0.07/1/2)'
_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                   3.4471(5)
_cell_length_b                   3.4471(5)
_cell_length_c                   12.586(2)
_cell_volume                     129.5
_refine_ls_R_factor_all          0.053
_cod_original_formula_sum        'H.07 Nb Se2'
_cod_database_code               1008742
Crystal structures of Ca5 Ge3 O11 and wollastonite-type Ga Ge O3
Barbier, J; Levy, D; Zeitschrift fuer Kristallographie (149,1979-) 212 (1997) 519–528; doi:

data_1008743
_publ_section_title
;
Crystal structures of Ca5 Ge3 O11 and wollastonite-type Ga Ge O3
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              519
_journal_page_last               528
_journal_volume                  212
_journal_year                    1997
_chemical_formula_structural     'Ca5 (Ge3 O11)'
_chemical_formula_sum            'Ca5 Ge3 O11'
_chemical_name_systematic        'Pentacalcium trigermanate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.60(3)
_cell_angle_beta                 96.49(3)
_cell_angle_gamma                90.17(3)
_cell_formula_units_Z            4
_cell_length_a                   10.855(2)
_cell_length_b                   8.715(2)
_cell_length_c                   10.998(2)
_cell_volume                     1033.7
_refine_ls_R_factor_all          0.058
_cod_database_code               1008743
Crystal structures of Ca5 Ge3 O11 and wollastonite-type Ga Ge O3
Barbier, J; Levy, D; Zeitschrift fuer Kristallographie (149,1979-) 212 (1997) 519–528; doi:

data_1008744
_publ_section_title
;
Crystal structures of Ca5 Ge3 O11 and wollastonite-type Ga Ge O3
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              519
_journal_page_last               528
_journal_volume                  212
_journal_year                    1997
_chemical_formula_structural     'Ca (Ge O3)'
_chemical_formula_sum            'Ca Ge O3'
_chemical_name_systematic        'Calcium germanate'
_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                103.44(3)
_cell_angle_beta                 94.42(3)
_cell_angle_gamma                90.11(3)
_cell_formula_units_Z            6
_cell_length_a                   7.2686(15)
_cell_length_b                   7.5262(15)
_cell_length_c                   8.094(2)
_cell_volume                     429.3
_refine_ls_R_factor_all          0.0686
_cod_database_code               1008744
Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit
Klein, S; Weitzel, H; Acta Crystallographica A (24,1968-38,1982) 32 (1976) 587–591; doi:10.1107/S0567739476001253

data_1008745
_publ_section_title
;
Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit
;
_journal_coden_ASTM              ACACBN
_journal_name_full               'Acta Crystallographica A (24,1968-38,1982)'
_journal_page_first              587
_journal_page_last               591
_journal_paper_doi               10.1107/S0567739476001253
_journal_volume                  32
_journal_year                    1976
_chemical_compound_source        natural
_chemical_formula_structural     'Mn (Nb0.5 Ta0.5)2 O6'
_chemical_formula_sum            'Mn Nb O6 Ta'
_chemical_name_mineral           Manganotantalite
_chemical_name_systematic        'Manganese niobium tantalum 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                   14.418(0)
_cell_length_b                   5.76(0)
_cell_length_c                   5.099(0)
_cell_volume                     423.5
_exptl_crystal_density_meas      7.95
_refine_ls_R_factor_all          0.078
_cod_database_code               1008745
Etude de la substitution du groupement Si O4 par (O H)4 dans les composes Al2 Ca3 (O H)12 et Al2 Ca3 (Si O4)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_1008746
_publ_section_title
;
Etude de la substitution du groupement Si O4 par (O H)4 dans les
composes Al2 Ca3 (O H)12 et Al2 Ca3 (Si O4)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 (Si O4)2.16 (O H)3.36'
_chemical_formula_sum            'Al2 Ca3 H3.36 O12 Si2.16'
_chemical_name_mineral           Hibschite
_chemical_name_systematic
;
Aluminium calcium silicate hydroxide (2/3/2.2/3.4)
;
_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                   11.94(1)
_cell_length_b                   11.94(1)
_cell_length_c                   11.94(1)
_cell_volume                     1702.2
_cod_original_formula_sum        'H3.36 Al2 Ca3 O12 Si2.16'
_cod_database_code               1008746
Ytructure cristalline d'un orthoarseniate acide de fer(III) pentahydrate: Fe (H2 As O4)3 (H2 O)5
Boudjada, A; Guitel, J C; Acta Crystallographica B (24,1968-38,1982) 37 (1981) 1402–1405; doi:10.1107/S0567740881006043

data_1008747
_publ_section_title
;
Ytructure cristalline d'un orthoarseniate acide de fer(III)
pentahydrate: Fe (H2 As O4)3 (H2 O)5
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1402
_journal_page_last               1405
_journal_paper_doi               10.1107/S0567740881006043
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        'synthetic from solution'
_chemical_formula_structural     'Fe (H2 As O4)3 (H2 O)5'
_chemical_formula_sum            'As3 Fe H16 O17'
_chemical_name_mineral           Kaatialaite
_chemical_name_systematic
;
Iron(III) tris(dihydrogenarsenate) pentahydrate
;
_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                 91.8(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.25(3)
_cell_length_b                   19.59999(5000)
_cell_length_c                   4.72(5)
_cell_volume                     1410.1
_exptl_crystal_density_meas      2.58
_refine_ls_R_factor_all          0.058
_cod_original_formula_sum        'H16 As3 Fe O17'
_cod_database_code               1008747
A Single-Crystal Neutron Diffraction Study of Heavy Ice
Peterson, S W; Levy, H A; Acta Crystallographica (1,1948-23,1967) 10 (1957) 70–76; doi:10.1107/S0365110X5700016X

data_1008748
_publ_section_title
;
A Single-Crystal Neutron Diffraction Study of Heavy Ice
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              70
_journal_page_last               76
_journal_paper_doi               10.1107/S0365110X5700016X
_journal_volume                  10
_journal_year                    1957
_chemical_formula_structural     'D2 O'
_chemical_formula_sum            'D2 O'
_chemical_name_mineral           'Ice Ih deuterated'
_chemical_name_systematic        'Dideuterium oxide'
_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            4
_cell_length_a                   4.513
_cell_length_b                   4.513
_cell_length_c                   7.355
_cell_volume                     129.7
_refine_ls_R_factor_all          0.063
_cod_database_code               1008748
A Single-Crystal Neutron Diffraction Study of Heavy Ice
Peterson, S W; Levy, H A; Acta Crystallographica (1,1948-23,1967) 10 (1957) 70–76; doi:10.1107/S0365110X5700016X

data_1008749
_publ_section_title
;
A Single-Crystal Neutron Diffraction Study of Heavy Ice
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              70
_journal_page_last               76
_journal_paper_doi               10.1107/S0365110X5700016X
_journal_volume                  10
_journal_year                    1957
_chemical_formula_structural     'D2 O'
_chemical_formula_sum            'D2 O'
_chemical_name_mineral           'Ice Ih deuterated'
_chemical_name_systematic        'Dideuterium oxide'
_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            4
_cell_length_a                   4.489
_cell_length_b                   4.489
_cell_length_c                   7.327
_cell_volume                     127.9
_refine_ls_R_factor_all          0.069
_cod_database_code               1008749
A Single Crystal Neutron Diffraction Study of Diaspore, Al O
Busing, W R; Levy, H A; Acta Crystallographica (1,1948-23,1967) 11 (1958) 798–803; doi:10.1107/S0365110X58002243

data_1008750
_publ_section_title
;
A Single Crystal Neutron Diffraction Study of Diaspore, Al O
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              798
_journal_page_last               803
_journal_paper_doi               10.1107/S0365110X58002243
_journal_volume                  11
_journal_year                    1958
_chemical_compound_source
;
from Redondo, Uruguay, and from Chester, Pennsylvania
;
_chemical_formula_structural     'Al O (O H)'
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_chemical_name_systematic        'Aluminium oxide hydroxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.401(1)
_cell_length_b                   9.421(4)
_cell_length_c                   2.845(1)
_cell_volume                     118.0
_refine_ls_R_factor_all          0.039
_cod_original_formula_sum        'H Al O2'
_cod_database_code               1008750
Determination de la structure du fluorure de lanthane La F3
de Rango, C; Tsoucaris, G; Zelwer, C; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) 263 (1966) 64–66; doi:

data_1008751
_publ_section_title
;
Determination de la structure du fluorure de lanthane La F3
;
_journal_coden_ASTM              CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first              64
_journal_page_last               66
_journal_volume                  263
_journal_year                    1966
_chemical_formula_structural     'La F3'
_chemical_formula_sum            'F3 La'
_chemical_name_mineral           'Fluocerite (La)'
_chemical_name_systematic        'Lanthanum fluoride'
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.16(1)
_cell_length_b                   7.16(1)
_cell_length_c                   7.36(1)
_cell_volume                     326.8
_refine_ls_R_factor_all          0.06
_cod_database_code               1008751
Structure of Iron(II) Molybdenum(IV) Oxide Fe2 Mo3 O8
le Page, Y; Strobel, P; Acta Crystallographica B (24,1968-38,1982) 38 (1982) 1265–1267; doi:10.1107/S0567740882005445

data_1008752
_publ_section_title
;
Structure of Iron(II) Molybdenum(IV) Oxide Fe2 Mo3 O8
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1265
_journal_page_last               1267
_journal_paper_doi               10.1107/S0567740882005445
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        synthetic
_chemical_formula_structural     'Fe2 Mo3 O8'
_chemical_formula_sum            'Fe2 Mo3 O8'
_chemical_name_mineral           Kamiokite
_chemical_name_systematic        'Diiron trimolybdenum(IV) oxide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.7732(6)
_cell_length_b                   5.7732(6)
_cell_length_c                   10.0542(11)
_cell_volume                     290.2
_exptl_crystal_density_meas      5.96
_refine_ls_R_factor_all          0.029
_cod_database_code               1008752
Determination of the crystal structure of nepheline
Buerger, M J; Klein, G E; Donnay, G; American Mineralogist 39 (1954) 805–818; doi:

data_1008753
_publ_section_title
;
Determination of the crystal structure of nepheline
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              805
_journal_page_last               818
_journal_volume                  39
_journal_year                    1954
_chemical_formula_structural     'K Na3 Al4 Si4 O16'
_chemical_formula_sum            'Al4 K Na3 O16 Si4'
_chemical_name_mineral           Nepheline
_chemical_name_systematic        'Potassium trisodium tetraaluminium silicate'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.01
_cell_length_b                   10.01
_cell_length_c                   8.405
_cell_volume                     729.4
_cod_database_code               1008753
The structure of nepheline
Buerger, M J; Klein, G E; Hamburger, G; American Mineralogist 32 (1947) 197–197; doi:

data_1008754
_publ_section_title              'The structure of nepheline'
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              197
_journal_page_last               197
_journal_volume                  32
_journal_year                    1947
_chemical_formula_structural     'K Na3 (Al4 Si4 O16)'
_chemical_formula_sum            'Al4 K Na3 O16 Si4'
_chemical_name_mineral           Nepheline
_chemical_name_systematic        'Potassium trisodium tetraalumotetrasilicate'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.05
_cell_length_b                   10.05
_cell_length_c                   8.38
_cell_volume                     733.0
_cod_database_code               1008754
Comparaison de deux affinements de la structure de la cyanite
de Rango, C; Tsoucaris, G; Zelwer, C; Devaux, J; Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 89 (1966) 419–424; doi:

data_1008755
_publ_section_title
;
Comparaison de deux affinements de la structure de la cyanite
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              419
_journal_page_last               424
_journal_volume                  89
_journal_year                    1966
_chemical_formula_structural     'Al2 Si O5'
_chemical_formula_sum            'Al2 O5 Si'
_chemical_name_mineral           Kyanite
_chemical_name_systematic        'Dialuminium silicate oxide'
_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                89.88(12)
_cell_angle_beta                 101.23(12)
_cell_angle_gamma                106.10(12)
_cell_formula_units_Z            4
_cell_length_a                   7.11(1)
_cell_length_b                   7.83(1)
_cell_length_c                   5.58(1)
_cell_volume                     292.3
_exptl_crystal_density_meas      3.67
_refine_ls_R_factor_all          0.015
_cod_database_code               1008755