LMucko/crystallography-open-database huggingface dataset:
Crystal chemistry and low-temperature behavior of datolite: a single-crystal X-ray diffraction study Note: T = 100 K
Rinaldi, R.; Gatta, G. D.; Angel, R. J.; American Mineralogist 95 (2010) 1413–1421; doi:10.2138/am.2010.3536

data_9016070
_publ_section_title
;
 Crystal chemistry and low-temperature behavior of datolite:
 a single-crystal X-ray diffraction study
 Note: T = 100 K
;
_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        'Valmozzola, Parma, 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                 90.180
_cell_angle_gamma                90
_cell_length_a                   4.8284
_cell_length_b                   7.5995
_cell_length_c                   9.6310
_cell_formula_units_Z            4
_cell_volume                     353.393
_database_code_amcsd             0017711
_exptl_crystal_density_diffrn    3.007
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9016070
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 = 477 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_9016071
_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 = 477 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           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9778
_cell_length_b                   8.0528
_cell_length_c                   5.8462
_cell_formula_units_Z            4
_cell_volume                     234.346
_database_code_amcsd             0017848
_exptl_crystal_density_diffrn    2.837
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9016071
Structural stability, cation ordering, and local relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join Note: Sample label: N06
Ardit, M.; Dondi, M.; Cruciani, G.; American Mineralogist 97 (2012) 910–917; doi:10.2138/am.2012.3977

data_9016072
_publ_section_title
;
 Structural stability, cation ordering, and local
 relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
 Note: Sample label: N06
;
_journal_name_full               'American Mineralogist'
_journal_page_first              910
_journal_page_last               917
_journal_paper_doi               10.2138/am.2012.3977
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.94 Cr0.06 Nb O4'
_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                 107.64
_cell_angle_gamma                90
_cell_length_a                   12.1620
_cell_length_b                   3.7454
_cell_length_c                   6.4910
_cell_formula_units_Z            4
_cell_volume                     281.772
_database_code_amcsd             0019052
_exptl_crystal_density_diffrn    4.370
_cod_original_formula_sum        'Al.94 Nb O4 Cr.06'
_cod_database_code               9016072
_amcsd_formula_title             AlNbO4
Reinvestigation of the crystal structure of the zeolite gobbinsite: a single-crystal x-ray diffraction study
Gatta, G. D.; Birch, W. D.; Rotiroti, N.; American Mineralogist 95 (2010) 481–486; doi:10.2138/am.2010.3390

data_9016073
_publ_section_title
;
 Reinvestigation of the crystal structure of the zeolite gobbinsite:
 a single-crystal x-ray diffraction study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              481
_journal_page_last               486
_journal_paper_doi               10.2138/am.2010.3390
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Bundoora, Melbourne, Victoria, Australia'
_chemical_formula_sum            'Al0.706 Ca0.154 H3.27 Na0.592 O5.635 Si1.294'
_chemical_name_mineral           Gobbinsite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1035
_cell_length_b                   9.7819
_cell_length_c                   10.1523
_cell_volume                     1003.366
_database_code_amcsd             0005035
_exptl_crystal_density_diffrn    2.233
_cod_original_formula_sum        'Na.592 Ca.154 (Al.706 Si1.294) O5.635 H3.27'
_cod_database_code               9016073
Fast ion conduction character and ionic phase-transition in silver sulfosalts: The case of fettelite [Ag6As2S7][Ag10HgAs2S8] Note: T = 400 K
Bindi, L.; Menchetti, S.; American Mineralogist 96 (2011) 792–796; doi:10.2138/am.2011.3736

data_9016074
_publ_section_title
;
 Fast ion conduction character and ionic phase-transition in silver sulfosalts:
 The case of fettelite [Ag6As2S7][Ag10HgAs2S8]
 Note: T = 400 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              792
_journal_page_last               796
_journal_paper_doi               10.2138/am.2011.3736
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ag17.742 As3.552 S15 Sb0.448'
_chemical_name_mineral           Fettelite
_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_formula_units_Z            1
_cell_length_a                   7.5984
_cell_length_b                   7.5984
_cell_length_c                   15.557
_cell_volume                     777.859
_database_code_amcsd             0018386
_exptl_crystal_density_diffrn    5.797
_cod_original_formula_sum        'Ag17.742 As3.552 Sb.448 S15'
_cod_database_code               9016074
Electrical and structural investigations on a new bismuth lead vanadium oxide solid electrolyte _cod_database_code 1004097
Vannier, R.; Mairesse, G.; Nowogrocki, G.; Abraham, F.; Boivin, J.; Solid State Ionics 53 (1992) 713–722; doi:

data_9016075
_publ_section_title
;
 Electrical and structural investigations on a new bismuth lead vanadium
 oxide solid electrolyte
 _cod_database_code 1004097
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              713
_journal_page_last               722
_journal_volume                  53
_journal_year                    1992
_chemical_formula_sum            'Bi0.95 O2.65 Pb0.1 V0.45'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.965
_cell_length_b                   3.965
_cell_length_c                   15.46
_cell_formula_units_Z            4
_cell_volume                     243.050
_database_code_amcsd             0015510
_exptl_crystal_density_diffrn    7.779
_cod_duplicate_entry             1004097
_cod_original_formula_sum        'Bi.95 Pb.1 V.45 O2.65'
_cod_database_code               9016075
_amcsd_formula_title             'Bi1.9 O5.3 Pb0.2 V0.9'
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 650 C Annealing time = 6141 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_9016076
_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 650 C
 Annealing time = 6141 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            'Al1.46 Fe0.539 Mg1.001 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                   8.1712
_cell_length_b                   8.1712
_cell_length_c                   8.1712
_cell_formula_units_Z            8
_cell_volume                     545.579
_database_code_amcsd             0019334
_exptl_crystal_density_diffrn    3.843
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.46 Mg1.001 Fe.539) O4'
_cod_database_code               9016076
Structural changes induced by cation ordering in ferrotapiolite Note: Crystal Kim5_q1, treated at 750 C for 30 min
Zema, M.; Tarantino, S. C.; Giorgiani, A.; Mineralogical Magazine 70 (2006) 319–328; doi:10.1180/0026461067030335

data_9016077
_publ_section_title
;
 Structural changes induced by cation ordering in ferrotapiolite
 Note: Crystal Kim5_q1, treated at 750 C for 30 min
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              319
_journal_page_last               328
_journal_paper_doi               10.1180/0026461067030335
_journal_volume                  70
_journal_year                    2006
_chemical_compound_source        'Kimito, Finland'
_chemical_formula_sum            'Fe0.999 Nb0.13 O6 Ta1.871'
_chemical_name_mineral           Tapiolite-(Fe)
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7554
_cell_length_b                   4.7554
_cell_length_c                   9.2281
_cell_formula_units_Z            2
_cell_volume                     208.683
_database_code_amcsd             0018702
_exptl_crystal_density_diffrn    7.996
_cod_original_formula_sum        'Fe.999 Ta1.871 Nb.13 O6'
_cod_database_code               9016077
Structure cristalline du tetrametaphosphate de praseodyme-ammonium, PrN H4 P4 O12. Donnees cristallographiques de Pr N H4 P4 O12
Masse, R.; Guitel, J. C.; Durif, A.; Acta Crystallographica, Section B 33 (1977) 630–632; doi:10.1107/S056774087700435X

data_9016078
_publ_section_title
;
 Structure cristalline du tetrametaphosphate de praseodyme-ammonium,
 PrN H4 P4 O12. Donnees cristallographiques de Pr N H4 P4 O12
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              630
_journal_page_last               632
_journal_paper_doi               10.1107/S056774087700435X
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'N O12 P4 Pr'
_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                 110.34
_cell_angle_gamma                90
_cell_length_a                   7.916
_cell_length_b                   12.647
_cell_length_c                   10.672
_cell_formula_units_Z            4
_cell_volume                     1001.794
_database_code_amcsd             0009583
_exptl_crystal_density_diffrn    3.122
_cod_original_formula_sum        'Pr P4 O12 N'
_cod_database_code               9016078
_amcsd_formula_title             'H4 N O12 P4 Pr'
Crystal chemistry of inorganic compounds based on chains of oxocentered tetrahedra II. Crystal structure of Cu~4~O~2~[(As,V)O~4~]Cl
Starova, G. L.; Krivovichev, S. V.; Filatov, S. K.; Zeitschrift für Kristallographie 213 (1998) 650–653; doi:10.1524/zkri.1998.213.12.650

data_9016079
_publ_section_title
;
 Crystal chemistry of inorganic compounds based on chains of oxocentered
 tetrahedra II. Crystal structure of Cu~4~O~2~[(As,V)O~4~]Cl
;
_journal_issue                   12
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              650
_journal_page_last               653
_journal_paper_doi               10.1524/zkri.1998.213.12.650
_journal_volume                  213
_journal_year                    1998
_chemical_compound_source        'Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum            'As0.54 Cl Cu4 O6 V0.46'
_chemical_name_mineral           Coparsite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.440
_cell_length_b                   11.154
_cell_length_c                   10.333
_cell_formula_units_Z            4
_cell_volume                     626.983
_database_code_amcsd             0019533
_exptl_crystal_density_diffrn    4.762
_cod_original_formula_sum        'Cu4 (As.54 V.46) O6 Cl'
_cod_database_code               9016079
Crystal structure determination of ankangite with one dimensional incommensurate modulation
Shi, N.; Ma, Z.; Liu, W.; Acta Petrologica et Mineralogica 10 (1991) 233–245; doi:

data_9016080
_publ_section_title
;
 Crystal structure determination of ankangite with one dimensional incommensurate modulation
;
_journal_name_full               'Acta Petrologica et Mineralogica'
_journal_page_first              233
_journal_page_last               245
_journal_volume                  10
_journal_year                    1991
_chemical_compound_source
'Shiti barite deposit, Ankang County, Shaanxi, China'
_chemical_formula_sum            'Ba0.295 O4 Ti1.3 V0.7'
_chemical_name_mineral           Ankangite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.139
_cell_length_b                   10.139
_cell_length_c                   2.961
_cell_formula_units_Z            4
_cell_volume                     304.389
_database_code_amcsd             0018318
_exptl_crystal_density_diffrn    4.417
_cod_original_formula_sum        'Ba.295 (Ti1.3 V.7) O4'
_cod_database_code               9016080
Zur Kenntnis der Hydrosulfide und Hydroselenide der Alkalimetalle _cod_database_code 1010903
Teichert, W.; Klemm, W.; Zeitschrift fur Anorganische und Allgemeine Chemie 243 (1939) 86–98; doi:

data_9016081
_publ_section_title
;
 Zur Kenntnis der Hydrosulfide und Hydroselenide der Alkalimetalle
 _cod_database_code 1010903
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              86
_journal_page_last               98
_journal_volume                  243
_journal_year                    1939
_chemical_formula_sum            'Na S'
_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                   6.02
_cell_length_b                   6.02
_cell_length_c                   6.02
_cell_formula_units_Z            4
_cell_volume                     218.167
_database_code_amcsd             0017631
_exptl_crystal_density_diffrn    1.676
_cod_duplicate_entry             1010903
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9016081
_amcsd_formula_title             'H Na S'
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P3, P = 4.89 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_9016082
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P3, P = 4.89 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                   4.650
_cell_length_b                   4.650
_cell_length_c                   15.12
_cell_formula_units_Z            6
_cell_volume                     283.132
_database_code_amcsd             0017564
_exptl_crystal_density_diffrn    4.077
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9016082
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula Sample: Dravite 43167
Grice, J. D.; Ercit, T. S.; Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245–266; doi:

data_9016083
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Dravite 43167
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              245
_journal_page_last               266
_journal_volume                  165
_journal_year                    1993
_chemical_compound_source        'Moctezuma, Sonora, Mexico'
_chemical_formula_sum
'Al5.47 B3.17 Ca0.18 Fe1.67 H3.6 Mg1.86 Na0.77 O31 Si5.78 Ti0.05'
_chemical_name_mineral           Dravite
_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_length_a                   15.960
_cell_length_b                   15.960
_cell_length_c                   7.238
_cell_volume                     1596.669
_database_code_amcsd             0018789
_exptl_crystal_density_diffrn    3.150
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.77 Ca.18 Mg1.86 Al5.47 Fe1.67 Si5.78 B3.17 Ti.05 O31 H3.6'
_cod_database_code               9016083
_cell_formula_units_Z 3
Structures of the ferroelectric phases of barium titanate Note: T = 230 K
Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L.; Cheong, S. W.; Journal of Physical Chemistry 97 (1993) 2368–2377; doi:10.1021/j100112a043

data_9016084
_publ_section_title
;
 Structures of the ferroelectric phases of barium titanate
 Note: T = 230 K
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              2368
_journal_page_last               2377
_journal_paper_doi               10.1021/j100112a043
_journal_volume                  97
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O3 Ti'
_chemical_name_mineral           Barioperovskite
_space_group_IT_number           38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.9841
_cell_length_b                   5.6741
_cell_length_c                   5.6916
_cell_formula_units_Z            2
_cell_volume                     128.665
_database_code_amcsd             0018594
_exptl_crystal_density_diffrn    6.019
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               9016084
Synthesis and stuctural characterisation of a new allotropic type of FeRhP _cod_database_code 1008797
Artigas, M.; Fruchart, R.; Bacmann, M.; Fruchart, D.; Wolfers, P.; European Journal of Solid State and Inorganic Chemistry 34 (1997) 991–1010; doi:

data_9016085
_publ_section_title
;
 Synthesis and stuctural characterisation of a new allotropic type of FeRhP
 _cod_database_code 1008797
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              991
_journal_page_last               1010
_journal_volume                  34
_journal_year                    1997
_chemical_formula_sum            'Fe1.955 P2 Rh2.045'
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.882
_cell_length_b                   11.882
_cell_length_c                   3.599
_cell_formula_units_Z            6
_cell_volume                     440.039
_database_code_amcsd             0016669
_exptl_crystal_density_diffrn    8.639
_cod_duplicate_entry             1008797
_cod_original_formula_sum        'Rh2.045 Fe1.955 P2'
_cod_database_code               9016085
_amcsd_formula_title             'Fe0.977 P Rh1.023'
Possible structural and chemical relationships in the cyanotrichite group
Hager, S. L.; Leverett, P.; Williams, P. A.; The Canadian Mineralogist 47 (2009) 635–648; doi:10.3749/canmin.47.3.635

data_9016086
_publ_section_title
;
 Possible structural and chemical relationships in the cyanotrichite group
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              635
_journal_page_last               648
_journal_paper_doi               10.3749/canmin.47.3.635
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source        'Khaidarkan, Kyrgyzstan'
_chemical_formula_sum            'Al Cu F H5 O4'
_chemical_name_mineral           Khaidarkanite
_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                 97.90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.346
_cell_length_b                   2.907
_cell_length_c                   10.369
_cell_volume                     368.610
_database_code_amcsd             0019201
_exptl_crystal_density_diffrn    3.218
_cod_original_formula_sum        'Cu Al (O4 F) H5'
_cod_database_code               9016086