LMucko/crystallography-open-database huggingface dataset:
Struttura degli idrossidi ed idrati. - Nota IV. Sul perossido di stronzio ottoidrato _cod_database_code 1010384
Natta, G.; Gazzetta Chimica Italiana 62 (1932) 444–456; doi:

data_9015072
_publ_section_title
;
 Struttura degli idrossidi ed idrati. - Nota IV. Sul perossido di
 stronzio ottoidrato
 _cod_database_code 1010384
;
_journal_name_full               'Gazzetta Chimica Italiana'
_journal_page_first              444
_journal_page_last               456
_journal_volume                  62
_journal_year                    1932
_chemical_formula_sum            'H16 O10 Sr'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.32
_cell_length_b                   6.32
_cell_length_c                   5.56
_cell_volume                     222.080
_database_code_amcsd             0017309
_exptl_crystal_density_diffrn    1.851
_cod_duplicate_entry             1010384
_cod_original_formula_sum        'Sr O10'
_cod_database_code               9015072
_amcsd_formula_title             'H16 O10 Sr'
Temperature dependence of the structural parameters in the transformation of aragonite to calcite, as determined from in situ synchrotron powder X-ray-diffraction data Note: T = 681 C Note: P = 101 kPa
Antao, S. M.; Hassan, I.; The Canadian Mineralogist 48 (2010) 1225–1236; doi:10.3749/canmin.48.5.1225

data_9015073
_publ_section_title
;
 Temperature dependence of the structural parameters
 in the transformation of aragonite to calcite,
 as determined from in situ synchrotron powder X-ray-diffraction data
 Note: T = 681 C
 Note: P = 101 kPa
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1225
_journal_page_last               1236
_journal_paper_doi               10.3749/canmin.48.5.1225
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Cuenca, Spain'
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9759
_cell_length_b                   4.9759
_cell_length_c                   17.4486
_cell_formula_units_Z            6
_cell_volume                     374.140
_database_code_amcsd             0017868
_exptl_crystal_density_diffrn    2.665
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9015073
Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = eo
Yamazaki, S.; Toraya, H.; Journal of Applied Crystallography 32 (1999) 51–59; doi:10.1107/S0021889898010206

data_9015074
_publ_section_title
;
 Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4
 using a new weight function in least-squares fitting
 Note: e = eo
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1107/S0021889898010206
_journal_volume                  32
_journal_year                    1999
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg Mn O4 Si'
_chemical_name_mineral           Forsterite
_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_length_a                   10.45100
_cell_length_b                   6.12446
_cell_length_c                   4.80757
_cell_formula_units_Z            4
_cell_volume                     307.717
_database_code_amcsd             0019688
_exptl_crystal_density_diffrn    3.698
_cod_original_formula_sum        '(Mg Mn) Si O4'
_cod_database_code               9015074
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P9, P = 28.62 GPa
Lavina, B.; Dera, P.; Downs, R. T.; Yang, W.; Sinogeikin, S.; Meng, Y.; Shen, G.; Schiferl, D.; Physical Review B 82 (2010) 064110–064118; doi:10.1103/PhysRevB.82.064110

data_9015075
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P9, P = 28.62 GPa
;
_journal_name_full               'Physical Review B'
_journal_page_first              064110
_journal_page_last               064118
_journal_paper_doi               10.1103/PhysRevB.82.064110
_journal_volume                  82
_journal_year                    2010
_chemical_compound_source        'Invigtut, Greenland'
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.548
_cell_length_b                   4.548
_cell_length_c                   13.89
_cell_formula_units_Z            6
_cell_volume                     248.813
_database_code_amcsd             0017570
_exptl_crystal_density_diffrn    4.639
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9015075
Rontgenographische Daten der Mischphasen im System Pyrit (FeS2) - Ferroselit (FeSe2)/Pyrrhotin (FeS) - Achavalit (FeSe)
Franz, E. D.; Neues Jahrbuch fur Mineralogie, Monatshefte 1972 (1972) 276–280; doi:

data_9015076
_publ_section_title
;
 Rontgenographische Daten der Mischphasen im System Pyrit (FeS2) -
 Ferroselit (FeSe2)/Pyrrhotin (FeS) - Achavalit (FeSe)
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              276
_journal_page_last               280
_journal_volume                  1972
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe Se'
_chemical_name_mineral           Achavalite
_space_group_IT_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_length_a                   3.636
_cell_length_b                   3.636
_cell_length_c                   5.946
_cell_formula_units_Z            2
_cell_volume                     68.077
_database_code_amcsd             0019171
_exptl_crystal_density_diffrn    6.576
_cod_database_code               9015076
From structure topology to chemical composition. XI. Titanium silicates: crystal structures of innelite-1T and innelite-2M from the Inagli massif, Yakutia, Russia, and the crystal chemistry of innelite Note: this is the polytype innelite-2M
Sokolova, E.; Camara, F.; Hawthorne, F. C.; Mineralogical Magazine 75 (2011) 2495–2518; doi:10.1180/minmag.2011.075.4.2495

data_9015077
_publ_section_title
;
 From structure topology to chemical composition. XI. Titanium silicates:
 crystal structures of innelite-1T and innelite-2M from the Inagli massif,
 Yakutia, Russia, and the crystal chemistry of innelite
 Note: this is the polytype innelite-2M
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2495
_journal_page_last               2518
_journal_paper_doi               10.1180/minmag.2011.075.4.2495
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Inagli massif, Yakutia, Russia'
_chemical_formula_sum
'Al0.02 Ba3.92 Ca0.1 Fe0.17 Mg0.15 Mn0.38 Na2.16 Nb0.02 O26 P0.8 S1.02 Si4 Sr0.08 Ti2.96'
_chemical_name_mineral           Innelite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.698
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4206
_cell_length_b                   7.125
_cell_length_c                   29.314
_cell_volume                     1128.355
_database_code_amcsd             0018496
_exptl_crystal_density_diffrn    4.012
_cod_original_formula_sum
'(Ba3.92 Sr.08) Ti2.96 Nb.02 Al.02 Na2.16 Ca.1 Mn.38 Fe.17 Mg.15 Si4 S1.02 P.8 O26'
_cod_database_code               9015077
Un arseniate acide de baryum Ba H6 As4 O14 . Un nouveau type d'anion cyclique: As4 O14
Blum, D.; Durif, A.; Guitel, J. C.; Acta Crystallographica, Section B 33 (1977) 3222–3224; doi:10.1107/S0567740877010619

data_9015078
_publ_section_title
;
 Un arseniate acide de baryum Ba H6 As4 O14 . Un nouveau type
 d'anion cyclique: As4 O14
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3222
_journal_page_last               3224
_journal_paper_doi               10.1107/S0567740877010619
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'As4 Ba O14'
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2ab 2'
_symmetry_space_group_name_H-M   'P m a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.496
_cell_length_b                   11.249
_cell_length_c                   5.858
_cell_formula_units_Z            2
_cell_volume                     559.858
_database_code_amcsd             0009611
_exptl_crystal_density_diffrn    3.921
_cod_duplicate_entry             1007016
_cod_original_formula_sum        'Ba As4 O14'
_cod_database_code               9015078
_amcsd_formula_title             'As4 Ba H6 O14'
Structural variations in the wesselsite-effenbergerite (Sr1-xBaxCuSi4O10) solid solution Sample: x = .193
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_9015079
_publ_section_title
;
 Structural variations in the wesselsite-effenbergerite (Sr1-xBaxCuSi4O10)
 solid solution
 Sample: x = .193
;
_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            'Ba0.193 Cu O10 Si4 Sr0.807'
_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                   7.3752
_cell_length_b                   7.3752
_cell_length_c                   15.6902
_cell_formula_units_Z            4
_cell_volume                     853.446
_database_code_amcsd             0018769
_exptl_crystal_density_diffrn    3.371
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.193 Sr.807) Cu Si4 O10'
_cod_database_code               9015079
The crystal structure of neptunite
Borisov, S. V.; Klevtsova, R. F.; Bakakin, V. V.; Belov, N. V.; Soviet Physics Crystallography 10 (1966) 684–689; doi:

data_9015080
_publ_section_title
;
 The crystal structure of neptunite
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              684
_journal_page_last               689
_journal_volume                  10
_journal_year                    1966
_chemical_compound_source        'Lovozero, Russia'
_chemical_formula_sum            'Fe0.54 K Li Mn1.46 Na2 O24 Si8 Ti2'
_chemical_name_mineral           Manganoneptunite
_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                 115.5
_cell_angle_gamma                90
_cell_length_a                   16.41
_cell_length_b                   12.55
_cell_length_c                   10.03
_cell_formula_units_Z            4
_cell_volume                     1864.410
_database_code_amcsd             0018809
_exptl_crystal_density_diffrn    3.231
_cod_original_formula_sum        'K Na2 Li (Mn1.46 Fe.54) Ti2 Si8 O24'
_cod_database_code               9015080
The crystal and molecular structure of fluorene Note: Positions of hydrogen atoms were not given
Burns, D. M.; Iball, J.; Proceedings of the Royal Society of London A 227 (1955) 200–214; doi:10.1098/rspa.1955.0004

data_9015081
_publ_section_title
;
 The crystal and molecular structure of fluorene
 Note: Positions of hydrogen atoms were not given
;
_journal_name_full
'Proceedings of the Royal Society of London A'
_journal_page_first              200
_journal_page_last               214
_journal_paper_doi               10.1098/rspa.1955.0004
_journal_volume                  227
_journal_year                    1955
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C13 H10'
_chemical_name_mineral           Kratochvilite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.49
_cell_length_b                   5.721
_cell_length_c                   18.97
_cell_formula_units_Z            4
_cell_volume                     921.397
_database_code_amcsd             0018397
_exptl_crystal_density_diffrn    1.126
_cod_depositor_comments
;

2024-06-04
Formula fixed to account for H atoms
                 miguel
;
_cod_original_formula_sum            C13
_cod_database_code               9015081
Die Struktur des Olivenites Cu~2~OHAsO~4~
Heritsch, H.; Zeitschrift für Kristallographie - Crystalline Materials 99 (1938) 466–479; doi:10.1524/zkri.1938.99.1.466

data_9015082
_publ_section_title
;
 Die Struktur des Olivenites Cu~2~OHAsO~4~
;
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              466
_journal_page_last               479
_journal_paper_doi               10.1524/zkri.1938.99.1.466
_journal_volume                  99
_journal_year                    1938
_chemical_formula_sum            'As Cu2 O5'
_chemical_name_mineral           Olivenite
_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            4
_cell_length_a                   8.62
_cell_length_b                   8.2
_cell_length_c                   5.94
_cell_volume                     419.863
_database_code_amcsd             0018015
_exptl_crystal_density_diffrn    4.461
_cod_duplicate_entry             1011121
_cod_original_formula_sum        'O5 As Cu2'
_cod_database_code               9015082
Untersuchungen ueber Kristallstrukturen des Wolframittypus und des Scheelittypus _cod_database_code 1010642
Broch, E.; Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1 (1929) 1–618; doi:

data_9015083
_publ_section_title
;
 Untersuchungen ueber Kristallstrukturen des Wolframittypus und des Scheelittypus
 _cod_database_code 1010642
;
_journal_name_full
'Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo'
_journal_page_first              1
_journal_page_last               618
_journal_volume                  1
_journal_year                    1929
_chemical_formula_sum            'Mg W'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.67
_cell_angle_gamma                90
_cell_length_a                   4.68
_cell_length_b                   5.66
_cell_length_c                   4.92
_cell_formula_units_Z            2
_cell_volume                     130.323
_database_code_amcsd             0017524
_exptl_crystal_density_diffrn    5.305
_cod_original_formula_sum        'W Mg'
_cod_database_code               9015083
_amcsd_formula_title             'Mg O4 W'
Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure for quantitative X-ray diffraction analysis
Goetz-Neunhoeffer F; Neubauer, J.; Powder Diffraction 21 (2006) 4–11; doi:10.1154/1.2146207

data_9015084
_publ_section_title
;
 Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure
 for quantitative X-ray diffraction analysis
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              4
_journal_page_last               11
_journal_paper_doi               10.1154/1.2146207
_journal_volume                  21
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Ca6 H64 O50 S3'
_chemical_name_mineral           Ettringite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.229
_cell_length_b                   11.229
_cell_length_c                   21.478
_cell_volume                     2345.344
_database_code_amcsd             0017886
_exptl_crystal_density_diffrn    1.777
_cod_original_formula_sum        'Ca6 Al2 S3 O50 H64'
_cod_database_code               9015084
Crystal chemistry of dark blue aquamarine from the True Blue showing, Yukon Territory, Canada Note: X-ray
Groat, L. A.; Rossman, G. R.; Dyar, M. D.; Turner, D.; Piccoli, P. M. B.; Schultz, A. J.; Ottolini, L.; The Canadian Mineralogist 48 (2010) 597–613; doi:10.3749/canmin.48.3.597

data_9015085
_publ_section_title
;
 Crystal chemistry of dark blue aquamarine from the True Blue showing,
 Yukon Territory, Canada
 Note: X-ray
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              597
_journal_page_last               613
_journal_paper_doi               10.3749/canmin.48.3.597
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'True Blue showing, Yukon Territory, Canada'
_chemical_formula_sum
'Al1.356 Be3 Fe0.384 H10.944 Mg0.258 Na0.425 O18.912 Si6'
_chemical_name_mineral           Beryl
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.2909
_cell_length_b                   9.2909
_cell_length_c                   9.1996
_cell_volume                     687.726
_database_code_amcsd             0006282
_exptl_crystal_density_diffrn    2.816
_cod_original_formula_sum
'Be3 Al1.356 Mg.258 Fe.384 Si6 O18.912 Na.425 H10.944'
_cod_database_code               9015085
Phosphovanadylite-Ca, Ca[V44+P2O8(OH)8]*12H2O, the Ca analogue of phosphovanadylite-Ba
Kampf, A. R.; Nash, B. P.; Loomis, T. A.; American Mineralogist 98 (2013) 439–443; doi:10.2138/am.2013.4322

data_9015086
_publ_section_title
;
 Phosphovanadylite-Ca, Ca[V44+P2O8(OH)8]*12H2O, the Ca analogue of phosphovanadylite-Ba
;
_journal_name_full               'American Mineralogist'
_journal_page_first              439
_journal_page_last               443
_journal_paper_doi               10.2138/am.2013.4322
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'South Rasmussen phosphate mine, Soda Springs, Caribou County, Idaho, USA'
_chemical_formula_sum            'Al0.78 Ca1.5 H54.64 O45.32 P3 V5.22'
_chemical_name_mineral           Phosphovanadylite-Ca
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.441
_cell_length_b                   15.441
_cell_length_c                   15.441
_cell_volume                     3681.512
_database_code_amcsd             0019780
_exptl_crystal_density_diffrn    2.201
_cod_original_formula_sum        '(V5.22 Al.78) P3 O45.32 Ca1.5 H54.64'
_cod_database_code               9015086
New insights into the high-pressure polymorphism of SiO2 cristobalite Note: P = 0.2 GPa
Dera, P.; Lazarz, J. D.; Prakapenka, V. B.; Barkley, M.; Downs, R. T.; Physics and Chemistry of Minerals 38 (2011) Online–first; doi:

data_9015087
_publ_section_title
;
 New insights into the high-pressure polymorphism of SiO2 cristobalite
 Note: P = 0.2 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              Online
_journal_page_last               first
_journal_volume                  38
_journal_year                    2011
_chemical_compound_source        'Ellora Caves, India'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Cristobalite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9501
_cell_length_b                   4.9501
_cell_length_c                   6.9259
_cell_formula_units_Z            4
_cell_volume                     169.709
_database_code_amcsd             0018342
_exptl_crystal_density_diffrn    2.352
_cod_original_formula_sum        'Si O2'
_cod_database_code               9015087
Hydrogen atoms in boehmite: A single crystal X-ray diffraction and molecular orbital study
Hill, R. J.; Clays and Clay Minerals 29 (1981) 435–445; doi:10.1346/CCMN.1981.0290604

data_9015088
_publ_section_title
;
 Hydrogen atoms in boehmite: A single crystal X-ray diffraction and
 molecular orbital study
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              435
_journal_page_last               445
_journal_paper_doi               10.1346/CCMN.1981.0290604
_journal_volume                  29
_journal_year                    1981
_chemical_compound_source        'Tveidalen, Langesundsfjorden, Norway'
_chemical_formula_sum            'Al H0.08 O2'
_chemical_name_mineral           Bohmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2 2a'
_symmetry_space_group_name_H-M   'A m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.693
_cell_length_b                   12.221
_cell_length_c                   2.865
_cell_volume                     129.304
_database_code_amcsd             0019146
_exptl_crystal_density_diffrn    3.034
_cod_original_formula_sum        'Al O2 H.08'
_cod_database_code               9015088