LMucko/crystallography-open-database huggingface dataset:
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P27-1, P = 55.0 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_9016154
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P27-1, P = 55.0 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                   4.3474
_cell_length_b                   4.3474
_cell_length_c                   12.534
_cell_formula_units_Z            6
_cell_volume                     205.154
_database_code_amcsd             0017589
_exptl_crystal_density_diffrn    5.627
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9016154
Structure and phase transformations in the titanosilicate, sitinakite. The importance of water Note: T = 20 K with neutron
Thorogood, G. J.; Kennedy, B. J.; Griffith, C. S.; Elcombe, M. E.; Avdeev, M.; Hanna, J. V.; Thorogood, S. K.; Luca, V.; Chemistry of Materials 22 (2010) 4222–4231; doi:10.1021/cm100727h

data_9016155
_publ_section_title
;
 Structure and phase transformations in the titanosilicate, sitinakite.
 The importance of water
 Note: T = 20 K with neutron
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4222
_journal_page_last               4231
_journal_paper_doi               10.1021/cm100727h
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'D4 Na O9 Si Ti2'
_chemical_name_mineral           Sitinakite
_space_group_IT_number           132
_symmetry_space_group_name_Hall  '-P 4c 2c'
_symmetry_space_group_name_H-M   'P 42/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.880
_cell_length_b                   7.880
_cell_length_c                   11.953
_cell_formula_units_Z            4
_cell_volume                     742.214
_database_code_amcsd             0012222
_exptl_crystal_density_diffrn    2.675
_cod_original_formula_sum        'Na Ti2 Si O9 D4'
_cod_database_code               9016155
Hydrogen-bond system and dehydration behavior of the natural zeolite partheite Note: T = 275 C
Lazic, B.; Armbruster, T.; Liebich, B. W.; Perfler, L.; American Mineralogist 97 (2012) 1866–1873; doi:10.2138/am.2012.4197

data_9016156
_publ_section_title
;
 Hydrogen-bond system and dehydration behavior of the natural zeolite partheite
 Note: T = 275 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1866
_journal_page_last               1873
_journal_paper_doi               10.2138/am.2012.4197
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Denezhkin Kamen, Urals Region, Russia'
_chemical_formula_sum            'Al4 Ca2 O17 Si4'
_chemical_name_mineral           Partheite
_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                 78.86
_cell_angle_gamma                90
_cell_length_a                   20.82
_cell_length_b                   9.350
_cell_length_c                   8.359
_cell_formula_units_Z            4
_cell_volume                     1596.561
_database_code_amcsd             0019715
_exptl_crystal_density_diffrn    2.381
_cod_original_formula_sum        'Ca2 Al4 Si4 O17'
_cod_database_code               9016156
The effect of oxygen vacancies and aluminium substitution on the high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 Note: x = 0.55 Note: P = 1.49 GPa
Vanpeteghem, C. B.; Angel, R. J.; Zhao, J.; Ross, N. L.; Redhammer, G. J.; Seifert, F.; Physics and Chemistry of Minerals 35 (2008) 493–504; doi:10.1007/s00269-008-0244-4

data_9016157
_publ_section_title
;
 The effect of oxygen vacancies and aluminium substitution on the
 high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5
 Note: x = 0.55
 Note: P = 1.49 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              493
_journal_page_last               504
_journal_paper_doi               10.1007/s00269-008-0244-4
_journal_volume                  35
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.55 Ca2 Fe1.45 O5'
_chemical_name_mineral           Brownmillerite
_space_group_IT_number           46
_symmetry_space_group_name_Hall  'I -2b 2'
_symmetry_space_group_name_H-M   'I 2 m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.361
_cell_length_b                   14.5523
_cell_length_c                   5.5958
_cell_formula_units_Z            4
_cell_volume                     436.556
_database_code_amcsd             0017772
_exptl_crystal_density_diffrn    3.895
_cod_original_formula_sum        'Ca2 (Fe1.45 Al.55) O5'
_cod_database_code               9016157
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new defective jarlite-type compound _cod_database_code 1000375
Crosnier-Lopez M; Calage, Y.; Duroy, H.; Fourquet, J.; Zeitschrift fur Anorganische und Allgemeine Chemie 621 (1995) 1025–1032; doi:

data_9016158
_publ_section_title
;
 Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
 defective jarlite-type compound
 _cod_database_code 1000375
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              1025
_journal_page_last               1032
_journal_volume                  621
_journal_year                    1995
_chemical_formula_sum            'Ba7 F32 Fe6 O2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.13
_cell_angle_gamma                90
_cell_length_a                   17.02299
_cell_length_b                   11.482
_cell_length_c                   7.624
_cell_formula_units_Z            2
_cell_volume                     1462.144
_database_code_amcsd             0015812
_exptl_crystal_density_diffrn    4.398
_cod_duplicate_entry             1000375
_cod_original_formula_sum        'Ba7 Fe6 F32 O2'
_cod_database_code               9016158
_amcsd_formula_title             'Ba7 F32 Fe6 H4 O2'
A Redetermination of the Parameters in Ammonium Bifluoride _cod_database_code 1010390
Rogers, M.; Helmholz, L.; Journal of the American Chemical Society 62 (1940) 1533–1536; doi:10.1021/ja01863a057

data_9016159
_publ_section_title
;
 A Redetermination of the Parameters in Ammonium Bifluoride
 _cod_database_code 1010390
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1533
_journal_page_last               1536
_journal_paper_doi               10.1021/ja01863a057
_journal_volume                  62
_journal_year                    1940
_chemical_formula_sum            'F2 H5 N'
_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_formula_units_Z            4
_cell_length_a                   8.426
_cell_length_b                   8.18
_cell_length_c                   3.69
_cell_volume                     254.332
_database_code_amcsd             0017315
_exptl_crystal_density_diffrn    1.384
_cod_duplicate_entry             1010390
_cod_original_formula_sum        'N F2 H'
_cod_database_code               9016159
_amcsd_formula_title             'F2 H5 N'
Crystal structure refinement of volborthite from Scrava mine (Eastern Liguria, Italy) Note: split O1 and O5 atoms
Basso, R.; Palenzona, A.; Zefiro, L.; Neues Jahrbuch fur Mineralogie, Monatshefte 1988 (1988) 385–394; doi:

data_9016160
_publ_section_title
;
 Crystal structure refinement of volborthite from Scrava mine
 (Eastern Liguria, Italy)
 Note: split O1 and O5 atoms
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              385
_journal_page_last               394
_journal_volume                  1988
_journal_year                    1988
_chemical_compound_source        'Scrava mine, Eastern Liguria, Italy'
_chemical_formula_sum            'Cu3 H6 O11 V2'
_chemical_name_mineral           Volborthite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.04
_cell_angle_gamma                90
_cell_length_a                   10.610
_cell_length_b                   5.866
_cell_length_c                   7.208
_cell_formula_units_Z            2
_cell_volume                     446.879
_database_code_amcsd             0018693
_exptl_crystal_density_diffrn    3.527
_cod_original_formula_sum        'Cu3 V2 O11 H6'
_cod_database_code               9016160
The crystal structure of stichtite, re-examination of barbertonite, and the nature of polytypism in MgCr hydrotalcites Note: 3R1 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_9016161
_publ_section_title
;
 The crystal structure of stichtite, re-examination of barbertonite, and the
 nature of polytypism in MgCr hydrotalcites
 Note: 3R1 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        'Tasmania, Australia'
_chemical_formula_sum            'C0.118 H3.224 Cr0.23 Mg0.77 O2.966'
_chemical_name_mineral           Stichtite
_space_group_IT_number           166
_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                   3.09552
_cell_length_b                   3.09552
_cell_length_c                   23.5042
_cell_volume                     195.049
_database_code_amcsd             0018330
_exptl_crystal_density_diffrn    2.115
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Mg.77 Cr.23) O2.966 H3.224 C.118'
_cod_database_code               9016161
Comparative crystal chemistry of geminite Cu[AsO3OH]H2O and related minerals
Prencipe, M.; Pushcharovsky, D. Y.; Sarp, H.; Ferraris, G.; Moscow University Geology Bulletin 51 (1996) 51–58; doi:

data_9016162
_publ_section_title
;
 Comparative crystal chemistry of geminite Cu[AsO3OH]H2O and related minerals
;
_journal_name_full               'Moscow University Geology Bulletin'
_journal_page_first              51
_journal_page_last               58
_journal_volume                  51
_journal_year                    1996
_chemical_compound_source        'Salsigne mine, Carrassonne, Aude, France'
_chemical_formula_sum            'As Cu H3 O5'
_chemical_name_mineral           Geminite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.65
_cell_angle_beta                 84.35
_cell_angle_gamma                84.47
_cell_formula_units_Z            8
_cell_length_a                   6.433
_cell_length_b                   8.093
_cell_length_c                   15.764
_cell_volume                     811.928
_database_code_amcsd             0014670
_exptl_crystal_density_diffrn    3.624
_cod_original_formula_sum        'As Cu O5 H3'
_cod_database_code               9016162
Hydroxylchondrodite Mg5(SiO4)2(OH)2: a new mineral of the humite group and its crystal structure
Pekov, I. V.; Gerasimova, E. I.; Chukanov, N. V.; Kabalov, Y. K.; Zubkova, N. V.; Zadov, A. E.; Yapaskurt, V. O.; Gekimyants, V. M.; Pushcharovskii, D. Y.; Doklady Akademii Nauk 436 (2011) 526–532; doi:

data_9016163
_publ_section_title
;
 Hydroxylchondrodite Mg5(SiO4)2(OH)2: a new mineral of the humite group
 and its crystal structure
;
_journal_name_full               'Doklady Akademii Nauk'
_journal_page_first              526
_journal_page_last               532
_journal_volume                  436
_journal_year                    2011
_chemical_compound_source
'Perovskitovaya Kop', Chuvashskie Mountains, Southern Urals, Russia'
_chemical_formula_sum            'F0.24 H1.32 Mg4.7 O9.76 Si2 Ti0.3'
_chemical_name_mineral           Hydroxylchondrodite
_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                 109.04
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.880
_cell_length_b                   4.726
_cell_length_c                   10.290
_cell_volume                     362.244
_database_code_amcsd             0018887
_exptl_crystal_density_diffrn    3.180
_cod_original_formula_sum        'Mg4.7 Ti.3 Si2 O9.76 F.24 H1.32'
_cod_database_code               9016163
Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals
Armstrong, J. A.; Friis, H.; Lieb, A.; Finch, A. A.; Weller, M. T.; American Mineralogist 95 (2010) 519–526; doi:10.2138/am.2010.3276

data_9016164
_publ_section_title
;
 Combined single-crystal X-ray and neutron powder diffraction structure analysis
 exemplified through full structure determinations of
 framework and layer beryllate minerals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              519
_journal_page_last               526
_journal_paper_doi               10.2138/am.2010.3276
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Ilimaussaq alkaline complex, South Greenland'
_chemical_formula_sum            'Al Be3 Ca4 H3 O28 Si9'
_chemical_name_mineral           Bavenite
_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_formula_units_Z            4
_cell_length_a                   23.1965
_cell_length_b                   4.9741
_cell_length_c                   19.4221
_cell_volume                     2240.955
_database_code_amcsd             0005039
_exptl_crystal_density_diffrn    2.721
_cod_original_formula_sum        'Ca4 Si9 Be3 Al O28 H3'
_cod_database_code               9016164
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. Cation ordering over short-range and long-range scales Sample: CoAl100
Bosi, F.; Halenius, U.; D'Ippolito V; Andreozzi, G. B.; American Mineralogist 97 (2012) 1834–1840; doi:10.2138/am.2012.4139

data_9016165
_publ_section_title
;
 Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
 Cation ordering over short-range and long-range scales
 Sample: CoAl100
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1834
_journal_page_last               1840
_journal_paper_doi               10.2138/am.2012.4139
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Co O4'
_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                   8.1047
_cell_length_b                   8.1047
_cell_length_c                   8.1047
_cell_formula_units_Z            8
_cell_volume                     532.367
_database_code_amcsd             0019583
_exptl_crystal_density_diffrn    4.414
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Co Al2) O4'
_cod_database_code               9016165
_amcsd_formula_title             CoAl2O4
The Atomic Arrangement in the Crystal of Orthorhombic Iodine _cod_database_code 1010091
Harris, P.; Mack, E.; Blake, F.; Journal of the American Chemical Society 50 (1928) 1583–1600; doi:10.1021/ja01393a009

data_9016166
_publ_section_title
;
 The Atomic Arrangement in the Crystal of Orthorhombic Iodine
 _cod_database_code 1010091
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1583
_journal_page_last               1600
_journal_paper_doi               10.1021/ja01393a009
_journal_volume                  50
_journal_year                    1928
_chemical_formula_sum            'I2'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.255
_cell_length_b                   4.795
_cell_length_c                   9.78
_cell_formula_units_Z            4
_cell_volume                     340.224
_database_code_amcsd             0017025
_exptl_crystal_density_diffrn    4.955
_cod_duplicate_entry             1010091
_cod_depositor_comments
;

2024-05-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            I
_cod_database_code               9016166
_amcsd_formula_title             I2
Falsterite, Ca2MgMn2+2(Fe2+0.5Fe3+0.5)4Zn4(PO4)8(OH)4(H2O)14, a new secondary phosphate mineral from the Palermo No. 1 pegmatite, North Groton, New Hampshire
Kampf, A. R.; Mills, S. J.; Simmons, W. B.; Nizamoff, J. W.; Whitmore, R. W.; American Mineralogist 97 (2012) 496–502; doi:10.2138/am.2012.4008

data_9016167
_publ_section_title
;
 Falsterite, Ca2MgMn2+2(Fe2+0.5Fe3+0.5)4Zn4(PO4)8(OH)4(H2O)14, a new secondary
 phosphate mineral from the Palermo No. 1 pegmatite, North Groton, New Hampshire
;
_journal_name_full               'American Mineralogist'
_journal_page_first              496
_journal_page_last               502
_journal_paper_doi               10.2138/am.2012.4008
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Palermo No. 1 pegmatite, North Groton, New Hampshire'
_chemical_formula_sum            'Ca Fe2 H16 Mg0.464 Mn O25 P4 Zn2.036'
_chemical_name_mineral           Falsterite
_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                 90.564
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3868
_cell_length_b                   21.260
_cell_length_c                   15.365
_cell_volume                     2086.210
_database_code_amcsd             0018881
_exptl_crystal_density_diffrn    2.837
_cod_original_formula_sum        'Ca Mg.464 Zn2.036 Mn Fe2 P4 O25 H16'
_cod_database_code               9016167
Structure cristalline de (N H4)2 Si P4 O13: un nouvel exemple de silicium hexacoordine
Durif, A.; Averbuch-Pouchot, M. T.; Guitel, J. C.; Acta Crystallographica, Section B 32 (1976) 2957–2960; doi:10.1107/S0567740876009370

data_9016168
_publ_section_title
;
 Structure cristalline de (N H4)2 Si P4 O13: un nouvel exemple
 de silicium hexacoordine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2957
_journal_page_last               2960
_journal_paper_doi               10.1107/S0567740876009370
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'N2 O13 P4 Si'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.86
_cell_angle_beta                 96.74
_cell_angle_gamma                83.89
_cell_length_a                   15.14
_cell_length_b                   7.684
_cell_length_c                   4.861
_cell_formula_units_Z            2
_cell_volume                     553.971
_database_code_amcsd             0009577
_exptl_crystal_density_diffrn    2.326
_cod_original_formula_sum        'Si P4 O13 N2'
_cod_database_code               9016168
_amcsd_formula_title             'H8 N2 O13 P4 Si'
Crerarite, a new Pt-Bi-Pb-S mineral from the Cu-Ni-PGE deposit at Lac Sheen, Abitibi-Temiscaminque, Quebec, Canada
Cook, N. J.; Wood, S. A.; Gebert, W.; Bernhardt, H. J.; Medenbach, O.; Neues Jahrbuch fur Mineralogie, Monatshefte 1994 (1994) 567–575; doi:

data_9016169
_publ_section_title
;
 Crerarite, a new Pt-Bi-Pb-S mineral from the Cu-Ni-PGE deposit at Lac Sheen,
 Abitibi-Temiscaminque, Quebec, Canada
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              567
_journal_page_last               575
_journal_volume                  1994
_journal_year                    1994
_chemical_compound_source
'Lac Sheen, Abitibi-Temiscaminque, Quebec, Canada'
_chemical_formula_sum            'Bi0.75 Pb0.125 Pt0.125 S0.796 Se0.026'
_chemical_name_mineral           Crerarite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.86
_cell_length_b                   5.865
_cell_length_c                   5.86
_cell_formula_units_Z            4
_cell_volume                     201.402
_database_code_amcsd             0018370
_exptl_crystal_density_diffrn    7.737
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(Bi.75 Pt.125 Pb.125) S.796 Se.026'
_cod_database_code               9016169