LMucko/crystallography-open-database huggingface dataset:
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 post-perovskite investigated with time-of-flight neutron powder diffraction Note: Ca(z) and O(y) changed to match normal structure Sample: P = 0.00 GPa
Martin, C. D.; Smith, R. I.; Marshall, W. G.; Parise, J. B.; American Mineralogist 92 (2007) 1912–1918; doi:10.2138/am.2007.2585

data_9010361
_publ_section_title
;
 High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3
 post-perovskite investigated with time-of-flight neutron powder diffraction
 Note: Ca(z) and O(y) changed to match normal structure
 Sample: P = 0.00 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.2138/am.2007.2585
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     CaIrO3
_chemical_formula_sum            'Ca Ir O3'
_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_length_a                   3.14341
_cell_length_b                   9.8816
_cell_length_c                   7.3021
_cell_formula_units_Z            4
_cell_volume                     226.817
_database_code_amcsd             0004483
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    8.208
_cod_database_code               9010361
_amcsd_formula_title             CaIrO3
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 post-perovskite investigated with time-of-flight neutron powder diffraction Note: Ca(z) and O(y) changed to match normal structure Sample: P = 2.17 GPa
Martin, C. D.; Smith, R. I.; Marshall, W. G.; Parise, J. B.; American Mineralogist 92 (2007) 1912–1918; doi:10.2138/am.2007.2585

data_9010362
_publ_section_title
;
 High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3
 post-perovskite investigated with time-of-flight neutron powder diffraction
 Note: Ca(z) and O(y) changed to match normal structure
 Sample: P = 2.17 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.2138/am.2007.2585
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     CaIrO3
_chemical_formula_sum            'Ca Ir O3'
_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_length_a                   3.1332
_cell_length_b                   9.8271
_cell_length_c                   7.2805
_cell_formula_units_Z            4
_cell_volume                     224.169
_database_code_amcsd             0004484
_diffrn_ambient_pressure         2.17e+06
_exptl_crystal_density_diffrn    8.305
_cod_database_code               9010362
_amcsd_formula_title             CaIrO3
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 post-perovskite investigated with time-of-flight neutron powder diffraction Note: Ca(z) and O(y) changed to match normal structure Sample: P = 5.40 GPa
Martin, C. D.; Smith, R. I.; Marshall, W. G.; Parise, J. B.; American Mineralogist 92 (2007) 1912–1918; doi:10.2138/am.2007.2585

data_9010363
_publ_section_title
;
 High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3
 post-perovskite investigated with time-of-flight neutron powder diffraction
 Note: Ca(z) and O(y) changed to match normal structure
 Sample: P = 5.40 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.2138/am.2007.2585
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     CaIrO3
_chemical_formula_sum            'Ca Ir O3'
_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_length_a                   3.1193
_cell_length_b                   9.7505
_cell_length_c                   7.2496
_cell_formula_units_Z            4
_cell_volume                     220.495
_database_code_amcsd             0004485
_diffrn_ambient_pressure         5.4e+06
_exptl_crystal_density_diffrn    8.444
_cod_database_code               9010363
_amcsd_formula_title             CaIrO3
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 post-perovskite investigated with time-of-flight neutron powder diffraction Note: Ca(z) and O(y) changed to match normal structure Sample: P = 7.95 GPa
Martin, C. D.; Smith, R. I.; Marshall, W. G.; Parise, J. B.; American Mineralogist 92 (2007) 1912–1918; doi:10.2138/am.2007.2585

data_9010364
_publ_section_title
;
 High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3
 post-perovskite investigated with time-of-flight neutron powder diffraction
 Note: Ca(z) and O(y) changed to match normal structure
 Sample: P = 7.95 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.2138/am.2007.2585
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     CaIrO3
_chemical_formula_sum            'Ca Ir O3'
_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_length_a                   3.1084
_cell_length_b                   9.6931
_cell_length_c                   7.2280
_cell_formula_units_Z            4
_cell_volume                     217.780
_database_code_amcsd             0004486
_diffrn_ambient_pressure         7.95e+06
_exptl_crystal_density_diffrn    8.549
_cod_database_code               9010364
_amcsd_formula_title             CaIrO3
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 post-perovskite investigated with time-of-flight neutron powder diffraction Note: Ca(z) and O(y) changed to match normal structure Sample: P = 9.72 GPa
Martin, C. D.; Smith, R. I.; Marshall, W. G.; Parise, J. B.; American Mineralogist 92 (2007) 1912–1918; doi:10.2138/am.2007.2585

data_9010365
_publ_section_title
;
 High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3
 post-perovskite investigated with time-of-flight neutron powder diffraction
 Note: Ca(z) and O(y) changed to match normal structure
 Sample: P = 9.72 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.2138/am.2007.2585
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     CaIrO3
_chemical_formula_sum            'Ca Ir O3'
_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_length_a                   3.1011
_cell_length_b                   9.6587
_cell_length_c                   7.2111
_cell_formula_units_Z            4
_cell_volume                     215.991
_database_code_amcsd             0004487
_diffrn_ambient_pressure         9.72e+06
_exptl_crystal_density_diffrn    8.620
_cod_database_code               9010365
_amcsd_formula_title             CaIrO3
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 post-perovskite investigated with time-of-flight neutron powder diffraction Note: Ca(z) and O(y) changed to match normal structure Sample: P = 9.68 GPa
Martin, C. D.; Smith, R. I.; Marshall, W. G.; Parise, J. B.; American Mineralogist 92 (2007) 1912–1918; doi:10.2138/am.2007.2585

data_9010366
_publ_section_title
;
 High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3
 post-perovskite investigated with time-of-flight neutron powder diffraction
 Note: Ca(z) and O(y) changed to match normal structure
 Sample: P = 9.68 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.2138/am.2007.2585
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     CaIrO3
_chemical_formula_sum            'Ca Ir O3'
_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_length_a                   3.1015
_cell_length_b                   9.6551
_cell_length_c                   7.2141
_cell_formula_units_Z            4
_cell_volume                     216.028
_database_code_amcsd             0004488
_diffrn_ambient_pressure         9.68e+06
_exptl_crystal_density_diffrn    8.618
_cod_database_code               9010366
_amcsd_formula_title             CaIrO3
Re-examination of berlinite (AlPO4) from the Cioclovina Cave, Romania
Onac, B. P.; Effenberger, H. S.; American Mineralogist 92 (2007) 1998–2001; doi:10.2138/am.2007.2581

data_9010367
_publ_section_title
;
 Re-examination of berlinite (AlPO4) from the Cioclovina Cave, Romania
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1998
_journal_page_last               2001
_journal_paper_doi               10.2138/am.2007.2581
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'Cioclovina Cave, Romania'
_chemical_formula_sum            'Al O4 P'
_chemical_name_mineral           Berlinite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.9458
_cell_length_b                   4.9458
_cell_length_c                   10.9526
_cell_volume                     232.018
_database_code_amcsd             0004489
_exptl_crystal_density_diffrn    2.618
_cod_original_formula_sum        'Al P O4'
_cod_database_code               9010367
Footemineite, the Mn-analog of atencioite, from the Foote mine, Kings Mountain, Cleveland County, North Carolina, U.S.A., and its relationship with other roscherite-group minerals Locality: Foote mine, Kings Mountain, Cleveland County, North Carolina, USA
Atencio, D.; Matioli, P. A.; Smith, J. B.; Chukanov, N. V.; Coutinho, J. M. V.; Rastsvetaeva, R. K.; Mockel, S.; American Mineralogist 93 (2008) 1–6; doi:10.2138/am.2008.2469

data_9010368
_publ_section_title
;Footemineite, the Mn-analog of atencioite, from the Foote mine, Kings
 Mountain, Cleveland County, North Carolina, U.S.A., and its relationship with
 other roscherite-group minerals Locality: Foote mine, Kings Mountain,
 Cleveland County, North Carolina, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2008.2469
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'Foote mine, Kings Mountain, Cleveland County, North Carolina, USA'
_chemical_formula_sum
'Be4 Ca2 Fe0.52 H16 Li0.17 Mg0.05 Mn4.14 O34 P6'
_chemical_name_mineral           Footemineite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.84
_cell_angle_beta                 85.34
_cell_angle_gamma                87.44
_cell_formula_units_Z            1
_cell_length_a                   6.788
_cell_length_b                   9.972
_cell_length_c                   10.014
_cell_volume                     648.740
_database_code_amcsd             0004490
_exptl_crystal_density_diffrn    2.869
_cod_original_formula_sum        'Ca2 Mn4.14 Li.17 Mg.05 Fe.52 P6 Be4 O34 H16'
_cod_database_code               9010368
Metamorphic vanadian-chromian silicate mineralization in carbon-rich amphicole schists from the Male Karpaty Mountains, Western Carpathians, Slovakia Locality: Pezinok-Pernek crystalline complex, Male Karpaty Mountains, Slovakia
Uher, P.; Kovacik, M.; Kubis, M.; Shtukenberg, A.; Ozdin, D.; American Mineralogist 93 (2008) 63–73; doi:10.2138/am.2008.2470

data_9010369
_publ_section_title
;Metamorphic vanadian-chromian silicate mineralization in carbon-rich
 amphicole schists from the Male Karpaty Mountains, Western Carpathians,
 Slovakia Locality: Pezinok-Pernek crystalline complex, Male Karpaty
 Mountains, Slovakia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              63
_journal_page_last               73
_journal_paper_doi               10.2138/am.2008.2470
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'Pezinok-Pernek crystalline complex, Male Karpaty Mountains, Slovakia'
_chemical_formula_sum            'Al0.58 Ca3 Cr0.48 O12 Si3 V0.94'
_chemical_name_mineral           Goldmanite
_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_formula_units_Z            8
_cell_length_a                   12.001
_cell_length_b                   12.001
_cell_length_c                   12.001
_cell_volume                     1728.432
_database_code_amcsd             0004491
_exptl_crystal_density_diffrn    3.727
_cod_original_formula_sum        'Ca3 (Al.58 V.94 Cr.48) Si3 O12'
_cod_database_code               9010369
Menezesite, the first natural heteropolyniobate, from Cajati, Sao Paulo, Brazil: description and crystal structure Locality: Jacupiranga mine, Cajati county, Sao Paulo, Brazil
Atencio, D.; Coutinho, J. M. V.; Doriguetto, A. C.; Mascarenhas, Y. P.; Ellena, J.; Ferrari, V. C.; American Mineralogist 93 (2008) 81–87; doi:10.2138/am.2008.2536

data_9010370
_publ_section_title
;Menezesite, the first natural heteropolyniobate, from Cajati, Sao Paulo,
 Brazil: description and crystal structure Locality: Jacupiranga mine, Cajati
 county, Sao Paulo, Brazil
;
_journal_name_full               'American Mineralogist'
_journal_page_first              81
_journal_page_last               87
_journal_paper_doi               10.2138/am.2008.2536
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'Jacupiranga mine, Cajati county, Sao Paulo, Brazil'
_chemical_formula_sum
;Ba2.21 Ca0.31 Fe0.23 H48 K0.53 Mg0.935 Mn0.23 Nb9.22 O54 Ta0.36 Th0.55 Ti3.25
 Zr2.74
;
_chemical_name_mineral           Menezesite
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.017
_cell_length_b                   13.017
_cell_length_c                   13.017
_cell_volume                     2205.630
_database_code_amcsd             0004492
_exptl_crystal_density_diffrn    4.144
_cod_original_sg_symbol_H-M      'I m 3'
_cod_original_formula_sum
'Nb9.22 Ta.36 Ti3.25 Zr2.74 Th.55 Fe.23 Mn.23 Mg.935 Ba2.21 Ca.31 K.53 O54 H48'
_cod_database_code               9010370
_cell_formula_units_Z 2
Single-crystal X-ray and Raman investigation on melanophlogite from Varano Marchesi (Parma, Italy)
Tribaudino, M.; Artoni, A.; Mavris, C.; Bersani, D.; Lottici, P. P.; Belletti, D.; American Mineralogist 93 (2008) 88–94; doi:10.2138/am.2008.2528

data_9010371
_publ_section_title
;
 Single-crystal X-ray and Raman investigation on melanophlogite from Varano
 Marchesi (Parma, Italy)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              88
_journal_page_last               94
_journal_paper_doi               10.2138/am.2008.2528
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Case Montanini, Varano Marchesi, Parma, Italy'
_chemical_formula_sum            'C3.44 O46 Si23'
_chemical_name_mineral           Melanophlogite
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.399
_cell_length_b                   13.399
_cell_length_c                   13.399
_cell_volume                     2405.565
_database_code_amcsd             0004493
_exptl_crystal_density_diffrn    1.965
_cod_original_sg_symbol_H-M      'P m 3 n'
_cod_original_formula_sum        'Si23 O46 C3.44'
_cod_database_code               9010371
Direnzoite, [NaK6MgCa2(Al13Si47O120)*36H2O], a new zeolite from Massif Central (France): Description and crystal structure Locality: Massif Central, France Note: changed O11(y) sign
Galli, E.; Gualtieri, A. F.; American Mineralogist 93 (2008) 95–102; doi:10.2138/am.2008.2666

data_9010372
_publ_section_title
;Direnzoite, [NaK6MgCa2(Al13Si47O120)*36H2O], a new zeolite from Massif
 Central (France): Description and crystal structure Locality: Massif Central,
 France Note: changed O11(y) sign
;
_journal_name_full               'American Mineralogist'
_journal_page_first              95
_journal_page_last               102
_journal_paper_doi               10.2138/am.2008.2666
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Massif Central, France'
_chemical_formula_sum
'Al7.657 Ca1.12 H46 K3 Mg0.72 Na0.47 O78.37 Si22.343'
_chemical_name_mineral           Direnzoite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.57887
_cell_length_b                   18.20098
_cell_length_c                   26.15387
_cell_volume                     3607.740
_database_code_amcsd             0004494
_exptl_crystal_density_diffrn    2.140
_cod_original_cell_volume        3607.739
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum
'Na.47 K3 Mg.72 Ca1.12 (Al7.657 Si22.343) O78.37 H46'
_cod_database_code               9010372
Compressibility trends of the clinopyroxenes, and in-situ high-pressure single-crystal X-ray diffraction study of jadeite Sample: Room Conditions, P = 0.0001 GPa
McCarthy, A. C.; Downs, R. T.; Thompson, R. M.; American Mineralogist 93 (2008) 198–209; doi:10.2138/am.2008.2521

data_9010373
_publ_section_title
;
 Compressibility trends of the clinopyroxenes, and in-situ high-pressure
 single-crystal X-ray diffraction study of jadeite
 Sample: Room Conditions, P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              198
_journal_page_last               209
_journal_paper_doi               10.2138/am.2008.2521
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Clear Creek, San Benito County, California'
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_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                 107.578
_cell_angle_gamma                90
_cell_length_a                   9.4242
_cell_length_b                   8.5657
_cell_length_c                   5.2242
_cell_formula_units_Z            4
_cell_volume                     402.031
_database_code_amcsd             0004505
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.340
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9010373
Compressibility trends of the clinopyroxenes, and in-situ high-pressure single-crystal X-ray diffraction study of jadeite Sample: P = 2.07 GPa
McCarthy, A. C.; Downs, R. T.; Thompson, R. M.; American Mineralogist 93 (2008) 198–209; doi:10.2138/am.2008.2521

data_9010374
_publ_section_title
;
 Compressibility trends of the clinopyroxenes, and in-situ high-pressure
 single-crystal X-ray diffraction study of jadeite
 Sample: P = 2.07 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              198
_journal_page_last               209
_journal_paper_doi               10.2138/am.2008.2521
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Clear Creek, San Benito County, California'
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_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                 107.399
_cell_angle_gamma                90
_cell_length_a                   9.3718
_cell_length_b                   8.5240
_cell_length_c                   5.1985
_cell_formula_units_Z            4
_cell_volume                     396.282
_database_code_amcsd             0004506
_diffrn_ambient_pressure         2.07e+06
_exptl_crystal_density_diffrn    3.388
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9010374
Compressibility trends of the clinopyroxenes, and in-situ high-pressure single-crystal X-ray diffraction study of jadeite Sample: P = 3.40 GPa
McCarthy, A. C.; Downs, R. T.; Thompson, R. M.; American Mineralogist 93 (2008) 198–209; doi:10.2138/am.2008.2521

data_9010375
_publ_section_title
;
 Compressibility trends of the clinopyroxenes, and in-situ high-pressure
 single-crystal X-ray diffraction study of jadeite
 Sample: P = 3.40 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              198
_journal_page_last               209
_journal_paper_doi               10.2138/am.2008.2521
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Clear Creek, San Benito County, California'
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_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                 107.285
_cell_angle_gamma                90
_cell_length_a                   9.3372
_cell_length_b                   8.4966
_cell_length_c                   5.1805
_cell_formula_units_Z            4
_cell_volume                     392.431
_database_code_amcsd             0004507
_diffrn_ambient_pressure         3.4e+06
_exptl_crystal_density_diffrn    3.421
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9010375