LMucko/crystallography-open-database huggingface dataset:
Gas hydrate single-crystal structure analyses Sample: (C3H8)8(H2O)136, T = 123 K
Kirchner, M. T.; Boese, R.; Billups, W. E.; Norman, L. R.; Journal of the American Chemical Society 126 (2004) 9407–9412; doi:10.1021/ja049247c

data_9014909
_publ_section_title
;
 Gas hydrate single-crystal structure analyses
 Sample: (C3H8)8(H2O)136, T = 123 K
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9407
_journal_page_last               9412
_journal_paper_doi               10.1021/ja049247c
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C1.72 H18 O10'
_chemical_name_mineral           Propane-hydrate
_space_group_IT_number           227
_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_length_a                   17.175
_cell_length_b                   17.175
_cell_length_c                   17.175
_cell_formula_units_Z            16
_cell_volume                     5066.292
_database_code_amcsd             0019153
_exptl_crystal_density_diffrn    1.043
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O10 H18 C1.72'
_cod_database_code               9014909
Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: A GGA+U study Note: this is a modification of the monoclinic structure from the Calvo & Faggiani (1975) paper, in the triclinic setting
Yashima, M.; Suzuki, R. O.; Physical Review B 79 (2009) 125201–125206; doi:10.1103/PhysRevB.79.125201

data_9014910
_publ_section_title
;
 Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7:
 A GGA+U study
 Note: this is a modification of the monoclinic structure from the
 Calvo & Faggiani (1975) paper, in the triclinic setting
;
_journal_name_full               'Physical Review B'
_journal_page_first              125201
_journal_page_last               125206
_journal_paper_doi               10.1103/PhysRevB.79.125201
_journal_volume                  79
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu2 O7 V2'
_chemical_name_mineral           Ziesite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                104
_cell_angle_beta                 110.45
_cell_angle_gamma                46.17
_cell_length_a                   7.687
_cell_length_b                   5.54982
_cell_length_c                   10.09
_cell_formula_units_Z            2
_cell_volume                     290.958
_database_code_amcsd             0018362
_exptl_crystal_density_diffrn    3.892
_cod_original_formula_sum        'Cu2 V2 O7'
_cod_database_code               9014910
From structure topology to chemical composition. IX. Titanium silicates: revision of the crystal chemistry of lomonosovite and murmanite, Group-IV minerals
Camara, F.; Sokolova, E.; Hawthorne, F. C.; Abdu, Y.; Mineralogical Magazine 72 (2008) 1207–1228; doi:10.1180/minmag.2008.072.6.1207

data_9014911
_publ_section_title
;
 From structure topology to chemical composition. IX. Titanium silicates: revision of
 the crystal chemistry of lomonosovite and murmanite, Group-IV minerals
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1207
_journal_page_last               1228
_journal_paper_doi               10.1180/minmag.2008.072.6.1207
_journal_volume                  72
_journal_year                    2008
_chemical_compound_source        'Lovozero alkaline massif, Russia'
_chemical_formula_sum
'Ca0.055 Fe0.08 Mg0.055 Mn0.215 Na4.75 Nb0.255 O13 P Si2 Ta0.005 Ti1.415 Zr0.055'
_chemical_name_mineral           Lomonosovite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.957
_cell_angle_beta                 96.711
_cell_angle_gamma                90.360
_cell_length_a                   5.4170
_cell_length_b                   7.1190
_cell_length_c                   14.487
_cell_formula_units_Z            2
_cell_volume                     546.286
_database_code_amcsd             0018518
_exptl_crystal_density_diffrn    3.171
_cod_original_formula_sum
'Na4.75 Ca.055 Mn.215 Ti1.415 Nb.255 Fe.08 Ta.005 Zr.055 Mg.055 Si2 P O13'
_cod_database_code               9014911
Etude par effet Moessbauer, rayons X, diffraction neutronique et mesures magnetiques de Fe1.15 Ga.85 O3 _cod_database_code 1008838
Bertaut, E.; Bassi, G.; Buisson, G.; Chappert, J.; Delapalme, A.; Pauthenet, R.; Rebouillat, H.; Aleonard, R.; Journal de Physique 27 (1966) 433–448; doi:10.1051/jphys:01966002707-8043300

data_9014912
_publ_section_title
;
 Etude par effet Moessbauer, rayons X, diffraction neutronique et
 mesures magnetiques de Fe1.15 Ga.85 O3
 _cod_database_code 1008838
;
_journal_name_full               'Journal de Physique'
_journal_page_first              433
_journal_page_last               448
_journal_paper_doi               10.1051/jphys:01966002707-8043300
_journal_volume                  27
_journal_year                    1966
_chemical_formula_sum            'Fe2.31 Ga1.69 O6'
_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                   8.75
_cell_length_b                   9.4
_cell_length_c                   5.07
_cell_formula_units_Z            4
_cell_volume                     417.008
_database_code_amcsd             0016706
_exptl_crystal_density_diffrn    5.461
_cod_duplicate_entry             1008838
_cod_database_code               9014912
_amcsd_formula_title             'Fe1.15 Ga0.85 O3'
Crystal structure of LaBSiO5
Chi, L.; Chen, H.; Zhuang, H.; Huang, J.; Journal of Alloys and Compounds 252 (1997) L12–L15; doi:10.1016/S0925-8388(96)02625-4

data_9014913
_publ_section_title
;
 Crystal structure of LaBSiO5
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              L12
_journal_page_last               L15
_journal_paper_doi               10.1016/S0925-8388(96)02625-4
_journal_volume                  252
_journal_year                    1997
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B La O5 Si'
_chemical_name_mineral           Stillwellite-(La)
_space_group_IT_number           144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.874
_cell_length_b                   6.874
_cell_length_c                   6.717
_cell_volume                     274.869
_database_code_amcsd             0018730
_exptl_crystal_density_diffrn    4.672
_cod_original_formula_sum        'La B Si O5'
_cod_database_code               9014913
The crystal structure of gatehouseite
Elliott, P.; Pring, A.; Mineralogical Magazine 75 (2011) 2823–2832; doi:10.1180/minmag.2011.075.6.2823

data_9014914
_publ_section_title
;
 The crystal structure of gatehouseite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2823
_journal_page_last               2832
_journal_paper_doi               10.1180/minmag.2011.075.6.2823
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'Iron Monarch quarry, Iron Knob, South Australia, Australia'
_chemical_formula_sum            'As0.06 H4 Mn5 O12 P1.76 Si0.18'
_chemical_name_mineral           Gatehouseite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.9733
_cell_length_b                   5.6916
_cell_length_c                   9.130
_cell_formula_units_Z            4
_cell_volume                     933.970
_database_code_amcsd             0018567
_exptl_crystal_density_diffrn    3.803
_cod_original_formula_sum        'Mn5 (P1.76 Si.18 As.06) O12 H4'
_cod_database_code               9014914
Model of the crystal structure of biachellaite as a new 30-layer member of the cancrinite group
Rastsvetaeva, R. K.; Chukanov, N. V.; Crystallography Reports 53 (2008) 981–988; doi:10.1134/S1063774508060114

data_9014915
_publ_section_title
;
 Model of the crystal structure of biachellaite as a new
 30-layer member of the cancrinite group
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              981
_journal_page_last               988
_journal_paper_doi               10.1134/S1063774508060114
_journal_volume                  53
_journal_year                    2008
_chemical_compound_source
'Biachella Valley, near Sacrofano Caldera, Italy'
_chemical_formula_sum            'Al90 Ca36 Cl3 H12 K9 Na21 O470 S26 Si90'
_chemical_name_mineral           Biachellaite
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.913
_cell_length_b                   12.913
_cell_length_c                   79.605
_cell_volume                     11495.432
_database_code_amcsd             0018983
_exptl_crystal_density_diffrn    2.269
_cod_original_cell_volume        11495.433
_cod_original_formula_sum        '(Si90 Al90) O470 Ca36 K9 Na21 S26 Cl3 H12'
_cod_database_code               9014915
Mn-rich tourmaline from Austria: structure, chemistry, optical spectra, and relations to synthetic solid solutions Note: This sample may be named wrong Sample P6
Ertl, A.; Hughes, J. M.; Prowatke, S.; Rossman, G. R.; London, D.; Fritz, E. A.; American Mineralogist 88 (2003) 1369–1376; doi:

data_9014916
_publ_section_title
;
 Mn-rich tourmaline from Austria: structure, chemistry, optical spectra, and
 relations to synthetic solid solutions
 Note: This sample may be named wrong
 Sample P6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1369
_journal_page_last               1376
_journal_volume                  88
_journal_year                    2003
_chemical_compound_source        'Eibenstein an der Thaya, Lower Austria'
_chemical_formula_sum
'Al7.407 B3 Ca0.032 F0.48 Fe0.018 H3.33 K0.004 Li0.483 Mn1.143 Na0.773 O30.52 Si5.826 Ti0.006'
_chemical_name_mineral           Olenite
_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                   15.941
_cell_length_b                   15.941
_cell_length_c                   7.136
_cell_volume                     1570.423
_database_code_amcsd             0003157
_exptl_crystal_density_diffrn    3.119
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.773 Ca.032 K.004 Al7.407 Mn1.143 Fe.018 Li.483 Ti.006 Si5.826 B3 O30.52 F.48 H3.33'
_cod_database_code               9014916
Les structures des cristaux de Northupite, de Northupite bromee et de Tychite. _cod_database_code 1011021
Shiba, H.; Watanabe, T.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 193 (1931) 1421–1423; doi:

data_9014917
_publ_section_title
;
 Les structures des cristaux de Northupite, de Northupite bromee et de
 Tychite.
 _cod_database_code 1011021
;
_journal_name_full
'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences'
_journal_page_first              1421
_journal_page_last               1423
_journal_volume                  193
_journal_year                    1931
_chemical_formula_sum            'C2 Cl Mg Na3 O6'
_chemical_name_mineral           Northupite
_space_group_IT_number           227
_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_length_a                   14.05
_cell_length_b                   14.05
_cell_length_c                   14.05
_cell_formula_units_Z            16
_cell_volume                     2773.505
_database_code_amcsd             0017928
_exptl_crystal_density_diffrn    2.383
_cod_duplicate_entry             1011021
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Cl Mg C2 Na3 O6'
_cod_database_code               9014917
Chlorine content and crystal chemistry of dellaite from the Birkhin gabbro massif, Eastern Siberia, Russia Note: Cl-containing dellaite
Armbruster, T.; Lazic, B.; Gfeller, F.; Galuskin, E. V.; Galuskina, I. O.; Savelyeva, V. B.; Zadov, A. E.; Pertsev, N. N.; Dzierzanowski, P.; Mineralogical Magazine 75 (2011) 379–394; doi:10.1180/minmag.2011.075.2.379

data_9014918
_publ_section_title
;
 Chlorine content and crystal chemistry of dellaite from the Birkhin
 gabbro massif, Eastern Siberia, Russia
 Note: Cl-containing dellaite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              379
_journal_page_last               394
_journal_paper_doi               10.1180/minmag.2011.075.2.379
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source
'the Birkhin gabbro massif, Eastern Siberia, Russia'
_chemical_formula_sum            'Ca6 Cl0.286 H1.72 O12.714 Si3'
_chemical_name_mineral           Dellaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.582
_cell_angle_beta                 97.552
_cell_angle_gamma                98.251
_cell_length_a                   6.8126
_cell_length_b                   6.9416
_cell_length_c                   12.9412
_cell_formula_units_Z            2
_cell_volume                     600.143
_database_code_amcsd             0018880
_exptl_crystal_density_diffrn    2.988
_cod_original_formula_sum        'Ca6 Si3 O12.714 Cl.286 H1.72'
_cod_database_code               9014918
Variability in sepiolite: Diffraction studies Note: Sample NOR25 Note: T = 25 C
Sanchez, M.; Garcia-Romero E; Suarez, M.; Silva, I.; Fuentes-Montero L; Martinez-Criado G; American Mineralogist 96 (2011) 1443–1454; doi:10.2138/am.2011.3761

data_9014919
_publ_section_title
;
 Variability in sepiolite: Diffraction studies
 Note: Sample NOR25
 Note: T = 25 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1443
_journal_page_last               1454
_journal_paper_doi               10.2138/am.2011.3761
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Fauske, Nordland, Norway'
_chemical_formula_sum            'H12 Mg3.84 O22 Si6'
_chemical_name_mineral           Sepiolite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2ab 2n'
_symmetry_space_group_name_H-M   'P n c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4074
_cell_length_b                   27.0244
_cell_length_c                   5.2767
_cell_volume                     1911.891
_database_code_amcsd             0018534
_exptl_crystal_density_diffrn    2.175
_cod_original_formula_sum        'Si6 Mg3.84 O22 H12'
_cod_database_code               9014919
The structure of rubidium dithionate Rb~2~S~2~O~6~
Barnes, W. H.; Wendling, A. V.; Zeitschrift für Kristallographie - Crystalline Materials 99 (1938) 153–180; doi:10.1524/zkri.1938.99.1.153

data_9014920
_publ_section_title
;
 The structure of rubidium dithionate Rb~2~S~2~O~6~
;
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              153
_journal_page_last               180
_journal_paper_doi               10.1524/zkri.1938.99.1.153
_journal_volume                  99
_journal_year                    1938
_chemical_formula_sum            'O3 Rb S'
_space_group_IT_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            3
_cell_length_a                   10.02
_cell_length_b                   10.02
_cell_length_c                   6.35
_cell_volume                     552.128
_database_code_amcsd             0016947
_exptl_crystal_density_diffrn    2.987
_cod_duplicate_entry             1010014
_cod_original_formula_sum        'S Rb O3'
_cod_database_code               9014920
_amcsd_formula_title             'O6 Rb2 S2'
Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3: A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study T = 4 K
Redhammer, G. J.; Senyshyn, A.; Tippelt, G.; Pietzonka, C.; Treutmann, W.; Roth, G.; Amthauer, G.; American Mineralogist 97 (2012) 694–706; doi:10.2138/am.2012.3995

data_9014921
_publ_section_title
;
 Magnetic and low-temperature structural behavior of clinopyroxene-type FeGeO3:
 A neutron diffraction, magnetic susceptibility, and Fe Mossbauer study
 T = 4 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              694
_journal_page_last               706
_journal_paper_doi               10.2138/am.2012.3995
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe Ge O3'
_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                 101.751
_cell_angle_gamma                90
_cell_length_a                   9.7850
_cell_length_b                   9.1324
_cell_length_c                   5.1924
_cell_formula_units_Z            8
_cell_volume                     454.271
_database_code_amcsd             0019004
_exptl_crystal_density_diffrn    5.160
_cod_database_code               9014921
_amcsd_formula_title             FeGeO3
Crystal structure and microstructure analysis of alloys Zr(Mn1-xMx)2Hy with M=V,Fe,Co,Ni,Al and their hydrides _cod_database_code 1008656
Soubeyroux, J.; Pontonnier, L.; Miraglia, S.; Isnard, O.; Fruchart, D.; Akiba, E.; Hayakawa, H.; Fujitani, S.; Yonezu, I.; Zeitschrift fur Physikalische Chemie 179 (1993) 187–198; doi:10.1524/zpch.1993.179.Part_1_2.187

data_9014922
_publ_section_title
;
 Crystal structure and microstructure analysis of alloys Zr(Mn1-xMx)2Hy
 with M=V,Fe,Co,Ni,Al and their hydrides
 _cod_database_code 1008656
;
_journal_name_full               'Zeitschrift fur Physikalische Chemie'
_journal_page_first              187
_journal_page_last               198
_journal_paper_doi               10.1524/zpch.1993.179.Part_1_2.187
_journal_volume                  179
_journal_year                    1993
_chemical_formula_sum            'D5.699 Mn3.316 Ni0.684 Zr2'
_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                   5.371
_cell_length_b                   5.371
_cell_length_c                   8.729
_cell_formula_units_Z            2
_cell_volume                     218.075
_database_code_amcsd             0016544
_exptl_crystal_density_diffrn    6.339
_cod_duplicate_entry             1008656
_cod_original_formula_sum        'Zr2 (Mn3.316 Ni.684) D5.699'
_cod_database_code               9014922
_amcsd_formula_title             'D2.85 Mn1.658 Ni0.342 Zr'
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C Annealing time = 120 min
Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A.; European Journal of Mineralogy 24 (2012) 633–643; doi:10.1127/0935-1221/2012/0024-2223

data_9014923
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C
 Annealing time = 120 min
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              633
_journal_page_last               643
_journal_paper_doi               10.1127/0935-1221/2012/0024-2223
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Al1.463 Fe0.538 Mg1.003 O4'
_chemical_name_mineral           Spinel
_space_group_IT_number           227
_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_length_a                   8.1708
_cell_length_b                   8.1708
_cell_length_c                   8.1708
_cell_formula_units_Z            8
_cell_volume                     545.499
_database_code_amcsd             0019344
_exptl_crystal_density_diffrn    3.845
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Al1.463 Mg1.003 Fe.538 O4'
_cod_database_code               9014923
Structural variations in the wesselsite-effenbergerite (Sr1-xBaxCuSi4O10) solid solution Sample: x = .105
Knight, K. S.; Henderson, C. M. B.; Clark, S. M.; European Journal of Mineralogy 22 (2010) 411–423; doi:10.1127/0935-1221/2010/0022-2025

data_9014924
_publ_section_title
;
 Structural variations in the wesselsite-effenbergerite (Sr1-xBaxCuSi4O10)
 solid solution
 Sample: x = .105
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              411
_journal_page_last               423
_journal_paper_doi               10.1127/0935-1221/2010/0022-2025
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba0.105 Cu O10 Si4 Sr0.895'
_chemical_name_mineral           Wesselsite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.36858
_cell_length_b                   7.36858
_cell_length_c                   15.6346
_cell_formula_units_Z            4
_cell_volume                     848.896
_database_code_amcsd             0018768
_exptl_crystal_density_diffrn    3.355
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.105 Sr.895) Cu Si4 O10'
_cod_database_code               9014924