LMucko/crystallography-open-database huggingface dataset:
Metamorphic ultrahigh-pressure tourmaline: structure, chemistry, and correlations to P-T conditions Locality: Lago di Cignana, Western Alps, Italy
Ertl, A.; Marschall, H.; Geister, G.; Henry, D.; Schertl, H. P.; Ntaflos, T.; Luvizotto, G.; Nasdala, L.; Tillmanns, E.; American Mineralogist 95 (2010) 1–10; doi:10.2138/am.2010.3283

data_9013700
_publ_section_title
;
 Metamorphic ultrahigh-pressure tourmaline: structure,
 chemistry, and correlations to P-T conditions
 Locality: Lago di Cignana, Western Alps, Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2138/am.2010.3283
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum
;Al5.805 B3 Ca0.09 F0.39 Fe0.48 H3 K0.01 Mg2.643 Mn0.06 Na0.84 Ni0.021 O30.61
 Si5.982 Ti0.021 Zn0.009
;
_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                   15.945
_cell_length_b                   15.945
_cell_length_c                   7.210
_cell_formula_units_Z            3
_cell_volume                     1587.504
_exptl_crystal_density_diffrn    3.068
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Na.84 Ca.09 K.01 Mg2.643 Al5.805 Fe.48 Mn.06 Ti.021 Ni.021 Zn.009 B3 Si5.982
 H3 O30.61 F.39
;
_cod_database_code               9013700
Slavikite - revision of chemical composition and crystal structure
Parafiniuk, J.; Dobrzycki, L.; Wozniak, K.; American Mineralogist 95 (2010) 11–18; doi:10.2138/am.2010.3272

data_9013701
_publ_section_title
;
 Slavikite - revision of chemical composition and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.2138/am.2010.3272
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Wiesciszowice, Rudawy Janowickie, Poland'
_chemical_formula_sum            'Fe5 H66 Mg2 O67.669 S7'
_chemical_name_mineral           Slavikite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.1347
_cell_length_b                   12.1347
_cell_length_c                   34.706
_cell_formula_units_Z            3
_cell_volume                     4425.815
_database_code_amcsd             0004998
_exptl_crystal_density_diffrn    1.915
_cod_depositor_comments
;
 Correcting the surname of one of the authors by changing it from 'Bobrzycki'
 to 'Dobrzycki'. Marking this entry as being related to AMCSD entry 0004998.

 Antanas Vaitkus,
 2018-04-18
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mg2 Fe5 S7 O67.669 H66'
_cod_database_code               9013701
Structure refinement of a synthetic knorringite, Mg3(Cr0.8Mg0.1Si0.1)2(SiO4)3
Juhin, A.; Morin, G.; Elkaim, E.; Frost, D. J.; Fialin, M.; Juillot, F.; Calas, G.; American Mineralogist 95 (2010) 59–63; doi:10.2138/am.2010.3243

data_9013702
_publ_section_title
;Structure refinement of a synthetic knorringite, Mg3(Cr0.8Mg0.1Si0.1)2(SiO4)3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              59
_journal_page_last               63
_journal_paper_doi               10.2138/am.2010.3243
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr1.68 Mg3.16 O12 Si3.16'
_chemical_name_mineral           Knorringite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.5935
_cell_length_b                   11.5935
_cell_length_c                   11.5935
_cell_formula_units_Z            8
_cell_volume                     1558.274
_database_code_amcsd             0004999
_exptl_crystal_density_diffrn    3.793
_cod_original_cell_volume        1558.273
_cod_original_formula_sum        'Cr1.68 Mg3.16 Si3.16 O12'
_cod_database_code               9013702
The crystal-structure and vacancy distribution in 6C pyrrhotite Locality: Mponeng Mine, South Africa Note: coordinate of S7 altered to match reported bond lengths
De Villiers, J. P. R.; Liles, D. C.; American Mineralogist 95 (2010) 148–152; doi:10.2138/am.2010.3266

data_9013703
_publ_section_title
;
 The crystal-structure and vacancy distribution in 6C pyrrhotite
 Locality: Mponeng Mine, South Africa
 Note: coordinate of S7 altered to match reported bond lengths
;
_journal_name_full               'American Mineralogist'
_journal_page_first              148
_journal_page_last               152
_journal_paper_doi               10.2138/am.2010.3266
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum            'Fe2.747 Ni0.253 S3'
_chemical_name_mineral           Pyrrhotite
_symmetry_space_group_name_H-M   'F 1 d 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.003
_cell_angle_gamma                90
_cell_length_a                   6.8973
_cell_length_b                   11.954
_cell_length_c                   34.521
_cell_formula_units_Z            32
_cell_volume                     2846.268
_exptl_crystal_density_diffrn    4.937
_cod_original_formula_sum        'Fe2.747 Ni.253 S3'
_cod_database_code               9013703
The crystal-structure and vacancy distribution in 6C pyrrhotite
De Villiers, J. P. R.; Liles, D. C.; American Mineralogist 95 (2010) 148–152; doi:10.2138/am.2010.3266

data_9013704
_publ_section_title
;
 The crystal-structure and vacancy distribution in 6C pyrrhotite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              148
_journal_page_last               152
_journal_paper_doi               10.2138/am.2010.3266
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Mponeng Mine, South Africa'
_chemical_formula_sum            'Fe2.747 Ni0.253 S3'
_chemical_name_mineral           Pyrrhotite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.302
_cell_angle_gamma                90
_cell_length_a                   6.8973
_cell_length_b                   11.954
_cell_length_c                   17.602
_cell_formula_units_Z            16
_cell_volume                     1423.147
_database_code_amcsd             0005001
_exptl_crystal_density_diffrn    4.937
_cod_original_formula_sum        'Fe2.747 Ni.253 S3'
_cod_database_code               9013704
Lapeyreite, Cu3O[AsO3(OH)]2x0.75H2O, a new mineral: Its description and crystal structure Locality: Daluis Gorge, Var Valley, Alpes-Maritimes, France
Sarp, H.; Cerny, R.; Babalik, H.; Hatipoglu, M.; Mari, G.; American Mineralogist 95 (2010) 171–176; doi:10.2138/am.2010.3225

data_9013705
_publ_section_title
;Lapeyreite, Cu3O[AsO3(OH)]2x0.75H2O, a new mineral: Its description and
 crystal structure Locality: Daluis Gorge, Var Valley, Alpes-Maritimes, France
;
_journal_name_full               'American Mineralogist'
_journal_page_first              171
_journal_page_last               176
_journal_paper_doi               10.2138/am.2010.3225
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Daluis Gorge, Var Valley, Alpes-Maritimes, France'
_chemical_formula_sum            'As1.32 Cu2 H2 O6.5'
_chemical_name_mineral           Lapeyreite
_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                 103.26
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.158
_cell_length_b                   2.9361
_cell_length_c                   9.193
_cell_volume                     503.318
_database_code_amcsd             0005002
_exptl_crystal_density_diffrn    4.381
_cod_original_formula_sum        'Cu2 As1.32 O6.5 H2'
_cod_database_code               9013705
High-pressure phase transition of a natural pigeonite Note: P = 0.0001 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013706
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 108.49
_cell_angle_gamma                90
_cell_length_a                   9.749
_cell_length_b                   8.937
_cell_length_c                   5.246
_cell_formula_units_Z            4
_cell_volume                     433.473
_database_code_amcsd             0005003
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.593
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013706
High-pressure phase transition of a natural pigeonite Note: P = 0.047 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013707
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 0.047 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 108.5
_cell_angle_gamma                90
_cell_length_a                   9.722
_cell_length_b                   8.941
_cell_length_c                   5.247
_cell_formula_units_Z            4
_cell_volume                     432.523
_database_code_amcsd             0005004
_diffrn_ambient_pressure         47000
_exptl_crystal_density_diffrn    3.601
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013707
High-pressure phase transition of a natural pigeonite Note: P = 0.984 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013708
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 0.984 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 108.38
_cell_angle_gamma                90
_cell_length_a                   9.701
_cell_length_b                   8.887
_cell_length_c                   5.226
_cell_formula_units_Z            4
_cell_volume                     427.564
_database_code_amcsd             0005005
_diffrn_ambient_pressure         9.84e+05
_exptl_crystal_density_diffrn    3.642
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013708
High-pressure phase transition of a natural pigeonite Note: P = 1.794 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013709
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 1.794 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 108.09
_cell_angle_gamma                90
_cell_length_a                   9.659
_cell_length_b                   8.877
_cell_length_c                   5.218
_cell_formula_units_Z            4
_cell_volume                     425.291
_database_code_amcsd             0005006
_diffrn_ambient_pressure         1.794e+06
_exptl_crystal_density_diffrn    3.662
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013709
High-pressure phase transition of a natural pigeonite Note: P = 3.167 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013710
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 3.167 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 107.82
_cell_angle_gamma                90
_cell_length_a                   9.621
_cell_length_b                   8.827
_cell_length_c                   5.199
_cell_formula_units_Z            4
_cell_volume                     420.340
_database_code_amcsd             0005007
_diffrn_ambient_pressure         3.167e+06
_exptl_crystal_density_diffrn    3.705
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013710
High-pressure phase transition of a natural pigeonite Note: P = 3.172 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013711
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 3.172 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 107.92
_cell_angle_gamma                90
_cell_length_a                   9.622
_cell_length_b                   8.861
_cell_length_c                   5.181
_cell_formula_units_Z            4
_cell_volume                     420.305
_database_code_amcsd             0005008
_diffrn_ambient_pressure         3.172e+06
_exptl_crystal_density_diffrn    3.705
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013711
High-pressure phase transition of a natural pigeonite Note: P = 3.587 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013712
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 3.587 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al2 Ca0.121 Fe1.008 Mg0.871 O6 Si2'
_chemical_name_mineral           Pigeonite
_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                 104.04
_cell_angle_gamma                90
_cell_length_a                   9.518
_cell_length_b                   8.804
_cell_length_c                   5.056
_cell_formula_units_Z            4
_cell_volume                     411.018
_database_code_amcsd             0005009
_diffrn_ambient_pressure         3.587e+06
_exptl_crystal_density_diffrn    4.661
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si2 Al2) O6'
_cod_database_code               9013712
High-pressure phase transition of a natural pigeonite Note: P = 3.649 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013713
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 3.649 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 104.11
_cell_angle_gamma                90
_cell_length_a                   9.494
_cell_length_b                   8.818
_cell_length_c                   5.060
_cell_formula_units_Z            4
_cell_volume                     410.833
_database_code_amcsd             0005010
_diffrn_ambient_pressure         3.649e+06
_exptl_crystal_density_diffrn    3.791
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013713
High-pressure phase transition of a natural pigeonite Note: P = 6.409 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013714
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 6.409 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 103.44
_cell_angle_gamma                90
_cell_length_a                   9.434
_cell_length_b                   8.745
_cell_length_c                   5.014
_cell_formula_units_Z            4
_cell_volume                     402.328
_database_code_amcsd             0005011
_diffrn_ambient_pressure         6.409e+06
_exptl_crystal_density_diffrn    3.871
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013714
High-pressure phase transition of a natural pigeonite Note: P = 7.762 GPa
Alvaro, M.; Nestola, F.; Ballaran, T. B.; Camara, F.; Domeneghetti, M. C.; Tazzoli, V.; American Mineralogist 95 (2010) 300–311; doi:10.2138/am.2010.3175

data_9013715
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 7.762 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_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                 103.28
_cell_angle_gamma                90
_cell_length_a                   9.402
_cell_length_b                   8.716
_cell_length_c                   4.996
_cell_formula_units_Z            4
_cell_volume                     398.463
_database_code_amcsd             0005012
_diffrn_ambient_pressure         7.762e+06
_exptl_crystal_density_diffrn    3.908
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013715