LMucko/crystallography-open-database huggingface dataset:
Crystal structure and solid-state nuclear magnetic resonance characterization of an oxyfluorinated three-dimensional framework gallophosphate with ULM-4 structural type. Structural relationships with (Ga As O4)-2 _cod_database_code 1000458
Loiseau, T.; Taulelle, F.; Ferey, G.; Microporous Materials 9 (1997) 83–93; doi:10.1016/S0927-6513(96)00094-6

data_9014560
_publ_section_title
;
 Crystal structure and solid-state nuclear magnetic resonance
 characterization of an oxyfluorinated three-dimensional framework
 gallophosphate with ULM-4 structural type. Structural relationships
 with (Ga As O4)-2
 _cod_database_code 1000458
;
_journal_name_full               'Microporous Materials'
_journal_page_first              83
_journal_page_last               93
_journal_paper_doi               10.1016/S0927-6513(96)00094-6
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'C4.5 F4 Ga6 N3.002 O25 P6'
_space_group_IT_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                 94.21
_cell_angle_gamma                90
_cell_length_a                   8.674
_cell_length_b                   10.190
_cell_length_c                   16.82599
_cell_formula_units_Z            2
_cell_volume                     1483.204
_database_code_amcsd             0014402
_exptl_crystal_density_diffrn    2.634
_cod_duplicate_entry             1000458
_cod_original_cell_volume        1483.203
_cod_original_formula_sum        'Ga6 P6 F4 O25 N3.002 C4.5'
_cod_database_code               9014560
_amcsd_formula_title             'F2 Ga3 H10.5 N1.5 O12.5 P3'
Crystal structures of six new uranyl selenate and selenite compounds and their relationship with uranyl mineral structures Note: Compound 1
Wylie, E. M.; Burns, P. C.; The Canadian Mineralogist 50 (2012) 147–157; doi:10.3749/canmin.50.1.147

data_9014561
_publ_section_title
;
 Crystal structures of six new uranyl selenate and selenite compounds and
 their relationship with uranyl mineral structures
 Note: Compound 1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              147
_journal_page_last               157
_journal_paper_doi               10.3749/canmin.50.1.147
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cs H4 Ni1.5 O26 Se2 U4'
_space_group_IT_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                 103.739
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.755
_cell_length_b                   14.228
_cell_length_c                   17.927
_cell_volume                     2169.203
_database_code_amcsd             0019085
_exptl_crystal_density_diffrn    5.362
_cod_original_formula_sum        'U4 Cs Se2 Ni1.5 O26 H4'
_cod_database_code               9014561
_amcsd_formula_title             U8Cs2Se4Ni3O48(H2O)4
Crystal Chemistry of Some Addition Compounds of Alkali Iodates with Telluric Acid _cod_database_code 1008206
Averbuch-Pouchot M; Journal of Solid State Chemistry 49 (1983) 368–378; doi:10.1016/S0022-4596(83)80015-2

data_9014562
_publ_section_title
;
 Crystal Chemistry of Some Addition Compounds of Alkali Iodates with
 Telluric Acid
 _cod_database_code 1008206
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              368
_journal_page_last               378
_journal_paper_doi               10.1016/S0022-4596(83)80015-2
_journal_volume                  49
_journal_year                    1983
_chemical_formula_sum            'I K O9 Te'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.22
_cell_length_b                   6.696
_cell_length_c                   8.672
_cell_formula_units_Z            4
_cell_volume                     825.723
_database_code_amcsd             0016142
_exptl_crystal_density_diffrn    3.520
_cod_duplicate_entry             1008206
_cod_original_formula_sum        'I Te K O9'
_cod_database_code               9014562
_amcsd_formula_title             'H6 I K O9 Te'
The crystal structure of stichtite, re-examination of barbertonite, and the nature of polytypism in MgCr hydrotalcites Note: Sample 84588, 2H1 polytype of stichtite
Mills, S. J.; Whitfield, P. S.; Wilson, S. A.; Woodhouse, J. N.; Dipple, G. M.; Raudsepp, M.; Francis, C. A.; American Mineralogist 96 (2011) 179–187; doi:10.2138/am.2011.3531

data_9014563
_publ_section_title
;
 The crystal structure of stichtite, re-examination of barbertonite, and the
 nature of polytypism in MgCr hydrotalcites
 Note: Sample 84588, 2H1 polytype of stichtite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              179
_journal_page_last               187
_journal_paper_doi               10.2138/am.2011.3531
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Barberton, South Africa'
_chemical_formula_sum            'C0.124 H3.224 Cr0.25 Mg0.75 O2.984'
_chemical_name_mineral           Barbertonite
_space_group_IT_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                   3.09689
_cell_length_b                   3.09689
_cell_length_c                   15.6193
_cell_volume                     129.731
_database_code_amcsd             0018333
_exptl_crystal_density_diffrn    2.143
_cod_original_formula_sum        '(Mg.75 Cr.25) O2.984 H3.224 C.124'
_cod_database_code               9014563
Crystal structure of nonabarium bis(tetranitridoniobate)nitride azide, Ba9[NbN4]2N[N3]
Clarke, S. J.; DiSalvo, F. J.; Zeitschrift fur Kristallographie 212 (1997) 309–310; doi:

data_9014564
_publ_section_title
;
 Crystal structure of nonabarium bis(tetranitridoniobate)nitride azide, Ba9[NbN4]2N[N3]
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              309
_journal_page_last               310
_journal_volume                  212
_journal_year                    1997
_chemical_formula_sum            'Ba9 N12 Nb2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.867
_cell_angle_beta                 85.690
_cell_angle_gamma                87.868
_cell_length_a                   7.9979
_cell_length_b                   9.6273
_cell_length_c                   12.6441
_cell_formula_units_Z            2
_cell_volume                     941.255
_database_code_amcsd             0011071
_exptl_crystal_density_diffrn    5.609
_cod_original_formula_sum        'Ba9 Nb2 N12'
_cod_database_code               9014564
_amcsd_formula_title             Ba9N12Nb2
_cod_duplicate_entry 1005035
The Crystal Structure of Diaspore _cod_database_code 1011027
Ewing, F.; Journal of Chemical Physics 3 (1935) 203–207; doi:10.1063/1.1749634

data_9014565
_publ_section_title
;
 The Crystal Structure of Diaspore
 _cod_database_code 1011027
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              203
_journal_page_last               207
_journal_paper_doi               10.1063/1.1749634
_journal_volume                  3
_journal_year                    1935
_chemical_formula_sum            'Al O2'
_chemical_name_mineral           Diaspore
_space_group_IT_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_length_a                   4.4
_cell_length_b                   9.39
_cell_length_c                   2.84
_cell_formula_units_Z            4
_cell_volume                     117.337
_database_code_amcsd             0017933
_exptl_crystal_density_diffrn    3.339
_cod_duplicate_entry             1011027
_cod_database_code               9014565
Highly ordered distribution of the interpolated univalent cations in monophosphates with the alpha-(K2 Mo2 O3 (P O4)2) structure _cod_database_code 1001729
Guesdon, A.; Leclaire, A.; Borel, M.; Raveau, B.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 385–396; doi:

data_9014566
_publ_section_title
;
 Highly ordered distribution of the interpolated univalent cations in
 monophosphates with the alpha-(K2 Mo2 O3 (P O4)2) structure
 _cod_database_code 1001729
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              385
_journal_page_last               396
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'K1.76 Mo4 O22 P4 Rb2.24'
_space_group_IT_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                 99.16
_cell_angle_gamma                90
_cell_length_a                   9.961
_cell_length_b                   10.134
_cell_length_c                   9.884
_cell_formula_units_Z            2
_cell_volume                     985.015
_database_code_amcsd             0012604
_exptl_crystal_density_diffrn    3.776
_cod_duplicate_entry             1001729
_cod_original_formula_sum        'Mo4 P4 K1.76 Rb2.24 O22'
_cod_database_code               9014566
_amcsd_formula_title             'K0.88 Mo2 O11 P2 Rb1.12'
Arsenohopeite, a new zinc arsenate mineral from the Tsumeb mine, Namibia
Neuhold, F.; Kolitsch, U.; Bernhardt, H. J.; Lengauer, C. L.; Mineralogical Magazine 76 (2012) 603–612; doi:10.1180/minmag.2012.076.3.11

data_9014567
_publ_section_title
;
 Arsenohopeite, a new zinc arsenate mineral from the Tsumeb mine, Namibia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              603
_journal_page_last               612
_journal_paper_doi               10.1180/minmag.2012.076.3.11
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum            'As2 Fe0.08 H7 Mg0.05 Mn0.05 O12 Zn2.82'
_chemical_name_mineral           Arsenohopeite
_space_group_IT_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                   10.804
_cell_length_b                   19.003
_cell_length_c                   5.112
_cell_volume                     1049.537
_database_code_amcsd             0018914
_exptl_crystal_density_diffrn    3.428
_cod_original_formula_sum        'Zn2.82 Fe.08 Mn.05 Mg.05 As2 O12 H7'
_cod_database_code               9014567
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 400 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9014568
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 400 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_space_group_IT_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                   5.080
_cell_length_b                   6.760
_cell_length_c                   4.518
_cell_measurement_temperature    400
_cell_volume                     155.152
_database_code_amcsd             0019118
_diffrn_ambient_temperature      400
_exptl_crystal_density_diffrn    7.687
_cod_duplicate_entry             2300081
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9014568
The crystal structure of a novel uranyl tricarbonate, K2Ca3[(UO2)(CO3)3]2(H2O)6
Hughes Kubatko, K. A.; Burns, P. C.; The Canadian Mineralogist 42 (2004) 997–1003; doi:10.2113/gscanmin.42.4.997

data_9014569
_publ_section_title
;
 The crystal structure of a novel uranyl tricarbonate, K2Ca3[(UO2)(CO3)3]2(H2O)6
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              997
_journal_page_last               1003
_journal_paper_doi               10.2113/gscanmin.42.4.997
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C24 H48 Ca12 K7.11 O112 U8'
_chemical_name_mineral           Linekite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.015
_cell_length_b                   18.048
_cell_length_c                   18.394
_cell_volume                     5648.553
_database_code_amcsd             0019771
_exptl_crystal_density_diffrn    2.817
_cod_original_formula_sum        'U8 Ca12 K7.11 C24 O112 H48'
_cod_database_code               9014569
Refinement of the crystal structure of calcium-lithium-aluminum tourmaline from the pegmatite vein in the Sangilen Upland (Tuva Republic)
Rozhdestvenskaya, I. V.; Bronzova, Y. M.; Frank-Kamenetskaya O V; Zolotarev, A. A.; Kuznetsova, L. G.; Bannova, I. I.; Crystallography Reports 53 (2008) 223–227; doi:10.1134/S1063774508020090

data_9014570
_publ_section_title
;
 Refinement of the crystal structure of calcium-lithium-aluminum tourmaline
 from the pegmatite vein in the Sangilen Upland (Tuva Republic)
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              223
_journal_page_last               227
_journal_paper_doi               10.1134/S1063774508020090
_journal_volume                  53
_journal_year                    2008
_chemical_compound_source        'Sangilen Upland, Tuva Republic'
_chemical_formula_sum
'Al7.08 B3 Ca0.62 F0.84 Fe0.66 H2.43 Li0.99 Mg0.24 Na0.32 O30.15 Si6 Ti0.03'
_chemical_name_mineral           Fluor-liddicoatite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.894
_cell_length_b                   15.894
_cell_length_c                   7.115
_cell_volume                     1556.582
_database_code_amcsd             0012397
_exptl_crystal_density_diffrn    3.123
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.62 Na.32 Al7.08 Li.99 Fe.66 Mg.24 Ti.03 Si6 B3 F.84 O30.15 H2.43'
_cod_database_code               9014570
Crystal chemistry and low-temperature behavior of datolite: a single-crystal X-ray diffraction study
Rinaldi, R.; Gatta, G. D.; Angel, R. J.; American Mineralogist 95 (2010) 1413–1421; doi:10.2138/am.2010.3536

data_9014571
_publ_section_title
;
 Crystal chemistry and low-temperature behavior of datolite:
 a single-crystal X-ray diffraction study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1413
_journal_page_last               1421
_journal_paper_doi               10.2138/am.2010.3536
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Cinghi, Boccassuolo-Modena, Italy'
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_name_mineral           Datolite
_space_group_IT_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                 90.134
_cell_angle_gamma                90
_cell_length_a                   4.8361
_cell_length_b                   7.6155
_cell_length_c                   9.6392
_cell_formula_units_Z            4
_cell_volume                     355.004
_database_code_amcsd             0017703
_exptl_crystal_density_diffrn    2.993
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9014571
Crystal structure of a new mineral CuNiSb2
Kabalov, Y. K.; Sokolova, E. V.; Spiridonov, E. M.; Spiridonov, F. M.; Doklady Akademii Nauk 335 (1994) 709–711; doi:

data_9014572
_publ_section_title
;
 Crystal structure of a new mineral CuNiSb2
;
_journal_name_full               'Doklady Akademii Nauk'
_journal_page_first              709
_journal_page_last               711
_journal_volume                  335
_journal_year                    1994
_chemical_compound_source
'Zlatoja Hora (Gold Hill) deposit, Middle Urals, Russia'
_chemical_formula_sum            'Cu Ni Sb2'
_chemical_name_mineral           Zlatogorite
_space_group_IT_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_length_a                   4.0510
_cell_length_b                   4.051
_cell_length_c                   5.1382
_cell_formula_units_Z            1
_cell_volume                     73.024
_database_code_amcsd             0018698
_exptl_crystal_density_diffrn    8.317
_cod_database_code               9014572
Kazanskyite, BaTiNbNa3Ti(Si2O7)2O2(OH)2(H2O)4, a Group-III Ti-disilicate mineral from the Khibiny alkaline massif, Kola Peninsula, Russia: description and crystal structure
Camara, F.; Sokolova, E.; Hawthorne, F. C.; Mineralogical Magazine 76 (2012) 473–492; doi:10.1180/minmag.2012.076.3.03

data_9014573
_publ_section_title
;
 Kazanskyite, BaTiNbNa3Ti(Si2O7)2O2(OH)2(H2O)4, a Group-III Ti-disilicate mineral from
 the Khibiny alkaline massif, Kola Peninsula, Russia: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              473
_journal_page_last               492
_journal_paper_doi               10.1180/minmag.2012.076.3.03
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source
'Khibiny alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Al0.02 Ba0.7 Ca0.14 F0.6 Fe0.03 H9.44 K0.21 Mn0.57 Na2.55 Nb0.63 O21.42 Si4 Sr0.28 Ti2.09'
_chemical_name_mineral           Kazanskyite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.172
_cell_angle_beta                 90.916
_cell_angle_gamma                89.964
_cell_formula_units_Z            2
_cell_length_a                   5.4260
_cell_length_b                   7.135
_cell_length_c                   25.514
_cell_volume                     977.606
_database_code_amcsd             0018995
_exptl_crystal_density_diffrn    2.926
_cod_duplicate_entry             1519935
_cod_original_formula_sum
'Ti2.09 Mn.57 Na2.55 Ca.14 Fe.03 Al.02 Nb.63 Si4 Ba.7 Sr.28 K.21 O21.42 F.6 H9.44'
_cod_database_code               9014573
Etude structurale d'un sous-oxyde d'argent bismuth Bi4 Ag18 O12. _cod_database_code 1007165
Masse, R.; Tordjman, I.; Durif, A.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 9 (1986) 631–633; doi:

data_9014574
_publ_section_title
;
 Etude structurale d'un sous-oxyde d'argent bismuth Bi4 Ag18 O12.
 _cod_database_code 1007165
;
_journal_name_full
'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences'
_journal_page_first              631
_journal_page_last               633
_journal_volume                  9
_journal_year                    1986
_chemical_formula_sum            'Ag9 Bi2 O6'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.630
_cell_length_b                   14.229
_cell_length_c                   23.91
_cell_formula_units_Z            8
_cell_volume                     3616.490
_database_code_amcsd             0012242
_exptl_crystal_density_diffrn    5.454
_cod_duplicate_entry             1007165
_cod_original_formula_sum        'Bi2 Ag9 O6'
_cod_database_code               9014574
_amcsd_formula_title             'Ag18 Bi4 O12'
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_9014575
_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_sum            'Nb Se2'
_space_group_IT_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_length_a                   3.4461
_cell_length_b                   3.4461
_cell_length_c                   12.5810
_cell_formula_units_Z            2
_cell_volume                     129.390
_database_code_amcsd             0016622
_exptl_crystal_density_diffrn    6.438
_cod_duplicate_entry             1008741
_cod_database_code               9014575
_amcsd_formula_title             'H0.07 Nb Se2'