LMucko/crystallography-open-database huggingface dataset:
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 = 359 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_9014877
_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 = 359 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                   4.974
_cell_length_b                   4.974
_cell_length_c                   17.243
_cell_formula_units_Z            6
_cell_volume                     369.449
_database_code_amcsd             0017852
_exptl_crystal_density_diffrn    2.699
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9014877
Relationships between structural and electric properties of pure and mixed protonic conductors _cod_database_code 1008491
Pontonnier, L.; Fruchart, D.; Fournier, T.; Vaillant, F.; Solid State Ionics 37 (1990) 307–316; doi:10.1016/0167-2738(90)90193-U

data_9014878
_publ_section_title
;
 Relationships between structural and electric properties of pure and
 mixed protonic conductors
 _cod_database_code 1008491
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              307
_journal_page_last               316
_journal_paper_doi               10.1016/0167-2738(90)90193-U
_journal_volume                  37
_journal_year                    1990
_chemical_formula_sum            'H1.5 O3.5 Sb0.5 Te0.5'
_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                   10.287
_cell_length_b                   10.287
_cell_length_c                   10.287
_cell_formula_units_Z            16
_cell_volume                     1088.595
_database_code_amcsd             0016384
_exptl_crystal_density_diffrn    4.446
_cod_duplicate_entry             1008491
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Sb.5 Te.5) O3.5 H1.5'
_cod_database_code               9014878
_amcsd_formula_title             'H3 O7 Sb Te'
Li~6~P~6~O~18~: X-ray powder structure determination of lithium cyclohexaphosphate
Ben-Chaabane, T.; Smiri-Dogguy, L.; Laligant, Y.; Le Bail, A.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 255–264; doi:10.1016/S0992-4361(98)80006-4

data_9014879
_publ_section_title
;
 Li~6~P~6~O~18~: X-ray powder structure determination of lithium
 cyclohexaphosphate
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   3
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              255
_journal_page_last               264
_journal_paper_doi               10.1016/S0992-4361(98)80006-4
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Li O3 P'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.433
_cell_angle_gamma                90
_cell_length_a                   7.9911
_cell_length_b                   17.03189
_cell_length_c                   5.3208
_cell_formula_units_Z            12
_cell_volume                     714.387
_database_code_amcsd             0012621
_exptl_crystal_density_diffrn    2.396
_cod_duplicate_entry             1000148
_cod_original_formula_sum        'Li P O3'
_cod_database_code               9014879
_amcsd_formula_title             Li6P6O18
Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars Note: P = 31.4 kbar
Finger, L. W.; Hazen, R. M.; Journal of Applied Physics 51 (1980) 5362–5367; doi:10.1063/1.327451

data_9014880
_publ_section_title
;
 Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars
 Note: P = 31.4 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              5362
_journal_page_last               5367
_journal_paper_doi               10.1063/1.327451
_journal_volume                  51
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 O3'
_chemical_name_mineral           Hematite
_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                   5.0143
_cell_length_b                   5.0143
_cell_length_c                   13.6733
_cell_formula_units_Z            6
_cell_volume                     297.731
_database_code_amcsd             0017733
_exptl_crystal_density_diffrn    5.344
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9014880
Neutron and X-ray diffraction studies on tapiolite and some synthetic substances of trirutile structure Note: Crystal A Note: Curran spectrometer
von Heidenstam, O.; Arkiv for Kemi 28 (1968) 375–387; doi:

data_9014881
_publ_section_title
;
 Neutron and X-ray diffraction studies on tapiolite and
 some synthetic substances of trirutile structure
 Note: Crystal A
 Note: Curran spectrometer
;
_journal_name_full               'Arkiv for Kemi'
_journal_page_first              375
_journal_page_last               387
_journal_volume                  28
_journal_year                    1968
_chemical_formula_sum            'Fe Nb0.2 O6 Ta1.8'
_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                   4.7515
_cell_length_b                   4.7515
_cell_length_c                   9.254
_cell_formula_units_Z            2
_cell_volume                     208.925
_database_code_amcsd             0017874
_exptl_crystal_density_diffrn    7.887
_cod_original_formula_sum        'Fe (Nb.2 Ta1.8) O6'
_cod_database_code               9014881
The crystal chemistry of cosalite based on new electron-microprobe data and single-crystal determination of the structure Note: Sample 2
Topa, D.; Makovicky, E.; The Canadian Mineralogist 48 (2010) 1081–1107; doi:10.3749/canmin.48.5.1081

data_9014882
_publ_section_title
;
 The crystal chemistry of cosalite based on new electron-microprobe data and
 single-crystal determination of the structure
 Note: Sample 2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1081
_journal_page_last               1107
_journal_paper_doi               10.3749/canmin.48.5.1081
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Habachtal, Hobe Tauern Window, Pinzgau, Austria'
_chemical_formula_sum            'Bi4 Cu0.26 Pb3.867 S10'
_chemical_name_mineral           Cosalite
_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                   23.894
_cell_length_b                   4.0616
_cell_length_c                   19.143
_cell_formula_units_Z            4
_cell_volume                     1857.787
_database_code_amcsd             0017817
_exptl_crystal_density_diffrn    7.059
_cod_original_formula_sum        'Bi4 Pb3.867 Cu.26 S10'
_cod_database_code               9014882
Synthetic B-rich olenite: Correlations of single-crystal structural data Note: sample ElbK-13
Ertl, A.; Giester, G.; Ludwig, T.; Meyer, H. P.; Rossman, G. R.; American Mineralogist 97 (2012) 1591–1597; doi:10.2138/am.2012.4060

data_9014883
_publ_section_title
;
 Synthetic B-rich olenite: Correlations of single-crystal structural data
 Note: sample ElbK-13
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1591
_journal_page_last               1597
_journal_paper_doi               10.2138/am.2012.4060
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'synthetic at 600 C'
_chemical_formula_sum            'Al8.61 B3.546 H3 Li0.39 Na0.68 O31 Si5.454'
_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                   15.765
_cell_length_b                   15.765
_cell_length_c                   7.083
_cell_volume                     1524.529
_database_code_amcsd             0019525
_exptl_crystal_density_diffrn    3.075
_cod_original_cell_volume        1524.530
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.68 Al8.61 Li.39 B3.546 Si5.454 H3 O31'
_cod_database_code               9014883
Die Kristallstrukturen von naturlichem Na2Ca2Si3O9 vom Mt.Shaheru (Zaire) und aus dem Mayener Feld (Eifel) Note: this is the high-temperature form of combeite
Fischer, R. X.; Tillmanns, E.; Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 49–59; doi:

data_9014884
_publ_section_title
;
 Die Kristallstrukturen von naturlichem Na2Ca2Si3O9
 vom Mt.Shaheru (Zaire) und aus dem Mayener Feld (Eifel)
 Note: this is the high-temperature form of combeite
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              49
_journal_page_last               59
_journal_volume                  1983
_journal_year                    1983
_chemical_compound_source        'Mt. Shaheru, Zaire'
_chemical_formula_sum            'Ca4 Na4 O18 Si6'
_chemical_name_mineral           Combeite
_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_length_a                   10.429
_cell_length_b                   10.429
_cell_length_c                   13.149
_cell_formula_units_Z            3
_cell_volume                     1238.536
_database_code_amcsd             0019535
_exptl_crystal_density_diffrn    2.851
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na4 Ca4 Si6 O18'
_cod_database_code               9014884
Structural stability, cation ordering, and local relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join Note: Sample label: N37
Ardit, M.; Dondi, M.; Cruciani, G.; American Mineralogist 97 (2012) 910–917; doi:10.2138/am.2012.3977

data_9014885
_publ_section_title
;
 Structural stability, cation ordering, and local
 relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
 Note: Sample label: N37
;
_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            'Al0.76 Cr0.24 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                 107.72
_cell_angle_gamma                90
_cell_length_a                   12.1886
_cell_length_b                   3.7748
_cell_length_c                   6.5033
_cell_formula_units_Z            4
_cell_volume                     285.018
_database_code_amcsd             0019055
_exptl_crystal_density_diffrn    4.425
_cod_original_formula_sum        'Al.76 Nb O4 Cr.24'
_cod_database_code               9014885
_amcsd_formula_title             AlNbO4
High-pressure and high-temperature phase transitions in FeTiO3 and a new dense FeTi3O7 structure Note: P = 61 GPa, T = 300 K
Nishio-Hamane D; Zhang, M.; Yagi, T.; Ma, Y.; American Mineralogist 97 (2012) 568–572; doi:10.2138/am.2012.3973

data_9014886
_publ_section_title
;
 High-pressure and high-temperature phase transitions in FeTiO3
 and a new dense FeTi3O7 structure
 Note: P = 61 GPa, T = 300 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              568
_journal_page_last               572
_journal_paper_doi               10.2138/am.2012.3973
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe O7 Ti3'
_space_group_IT_number           44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.9522
_cell_length_b                   2.7397
_cell_length_c                   5.9953
_cell_formula_units_Z            2
_cell_volume                     163.468
_database_code_amcsd             0018864
_exptl_crystal_density_diffrn    6.328
_cod_original_formula_sum        'Fe Ti3 O7'
_cod_database_code               9014886
_amcsd_formula_title             FeTi3O7
Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 471 K
Ye, Y.; Smyth, J. R.; Boni, P.; American Mineralogist 97 (2012) 707–712; doi:10.2138/am.2012.3923

data_9014887
_publ_section_title
;
 Crystal structure and thermal expansion of aragonite-group carbonates
 by single-crystal X-ray diffraction
 Note: T = 471 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.2138/am.2012.3923
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'natural, unknown locality'
_chemical_formula_sum            'C Ca0.997 O3 Sr0.003'
_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                   4.9692
_cell_length_b                   7.9873
_cell_length_c                   5.7796
_cell_formula_units_Z            4
_cell_volume                     229.395
_database_code_amcsd             0018855
_exptl_crystal_density_diffrn    2.902
_cod_original_formula_sum        '(Ca.997 Sr.003) C O3'
_cod_database_code               9014887
Crystal chemistry of chromian pumpellyite from Osayama, Okayama Prefecture, Japan Sample: ocp1013
Hamada, M.; Akasaka, M.; Seto, S.; Makino, K.; American Mineralogist 95 (2010) 1294–1304; doi:10.2138/am.2010.3376

data_9014888
_publ_section_title
;
 Crystal chemistry of chromian pumpellyite from Osayama, Okayama Prefecture, Japan
 Sample: ocp1013
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1294
_journal_page_last               1304
_journal_paper_doi               10.2138/am.2010.3376
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Osayama ultramafic body, Okayama, Japan'
_chemical_formula_sum
'Al1.99 Ca2 Cr0.46 Fe0.08 Mg0.45 Mn0.02 O14 Si3'
_chemical_name_mineral           Pumpellyite-(Mg)
_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                 97.448
_cell_angle_gamma                90
_cell_length_a                   19.1558
_cell_length_b                   5.9125
_cell_length_c                   8.844
_cell_formula_units_Z            4
_cell_volume                     993.209
_database_code_amcsd             0017600
_exptl_crystal_density_diffrn    3.227
_cod_original_formula_sum        'Ca2 Mg.45 Mn.02 Fe.08 Cr.46 Al1.99 Si3 O14'
_cod_database_code               9014888
Structural trends for celestite (SrSO4), anglesite (PbSO4), and barite (BaSO4): confirmation of expected variations within SO4 groups
Antao, S. M.; American Mineralogist 97 (2012) 661–665; doi:10.2138/am.2012.3905

data_9014889
_publ_section_title
;
 Structural trends for celestite (SrSO4), anglesite (PbSO4), and barite (BaSO4):
 confirmation of expected variations within SO4 groups
;
_journal_name_full               'American Mineralogist'
_journal_page_first              661
_journal_page_last               665
_journal_paper_doi               10.2138/am.2012.3905
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Elk Creek, South Dakota, USA'
_chemical_formula_sum            'Ba0.985 Ca0.002 Mg0.002 O4 S Sr0.007'
_chemical_name_mineral           Barite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.15505
_cell_length_b                   8.88101
_cell_length_c                   5.45447
_cell_formula_units_Z            4
_cell_volume                     346.599
_database_code_amcsd             0018846
_exptl_crystal_density_diffrn    4.447
_cod_original_formula_sum        'Ba.985 Sr.007 Mg.002 Ca.002 S O4'
_cod_database_code               9014889
The effect of oxo-component on the high-pressure behavior of amphiboles Sample: FR12 P = 4.84 GPa
Comopdi, P.; Boffa Ballaran, T.; Zanazzi, P. F.; Capalbo, C.; Zanetti, A.; Nazzareni, S.; American Mineralogist 95 (2010) 1042–1051; doi:10.2138/am.2010.3429

data_9014890
_publ_section_title
;
 The effect of oxo-component on the high-pressure behavior of amphiboles
 Sample: FR12 P = 4.84 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1042
_journal_page_last               1051
_journal_paper_doi               10.2138/am.2010.3429
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'an alkaline basalt of the Massif Central, France'
_chemical_formula_sum            'Ca1.78 Fe1.72 H2 Mg3.5 Na1.06 O24 Si8'
_chemical_name_mineral           Kaersutite
_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                 106.03
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.660
_cell_length_b                   17.781
_cell_length_c                   5.233
_cell_volume                     863.894
_database_code_amcsd             0005065
_exptl_crystal_density_diffrn    3.412
_cod_original_formula_sum        'Si8 Fe1.72 Mg3.5 Ca1.78 Na1.06 O24 H2'
_cod_database_code               9014890
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 = 318 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_9014891
_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 = 318 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                   4.978
_cell_length_b                   4.978
_cell_length_c                   17.211
_cell_formula_units_Z            6
_cell_volume                     369.357
_database_code_amcsd             0017850
_exptl_crystal_density_diffrn    2.700
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9014891
Spin-1/2 quantum antiferromagnetic chains with tunable superexchange interactions found in BaCu2(Si1-xGex)2O7
Yamada, T.; Hiroi, Z.; Takano, M.; Journal of Solid State Chemistry 156 (2001) 101–109; doi:10.1006/jssc.2000.8968

data_9014892
_publ_section_title
;
 Spin-1/2 quantum antiferromagnetic chains with tunable superexchange
 interactions found in BaCu2(Si1-xGex)2O7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              101
_journal_page_last               109
_journal_paper_doi               10.1006/jssc.2000.8968
_journal_volume                  156
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba Cu2 O7 Si2'
_chemical_name_mineral           Scottyite
_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                   6.86058
_cell_length_b                   13.17507
_cell_length_c                   6.89589
_cell_formula_units_Z            4
_cell_volume                     623.310
_database_code_amcsd             0018761
_exptl_crystal_density_diffrn    4.610
_cod_original_formula_sum        'Ba Cu2 Si2 O7'
_cod_database_code               9014892