LMucko/crystallography-open-database huggingface dataset:
Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite series from Madagascar: Structure, chemistry, and infrared spectroscopic studies Locality: Anjanabonoina, Madagascar Sample: LC1
Ertl, A.; Hughes, J. M.; Prowatke, S.; Ludwig, T.; Prasad, P. S. R.; Brandstatter, F.; Korner, W.; Schuster, R.; Pertlik, F.; Marschall, H.; American Mineralogist 91 (2006) 1847–1856; doi:10.2138/am.2006.2245

data_9010128
_publ_section_title
;Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite
 series from Madagascar: Structure, chemistry, and infrared spectroscopic
 studies Locality: Anjanabonoina, Madagascar Sample: LC1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1847
_journal_page_last               1856
_journal_paper_doi               10.2138/am.2006.2245
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Anjanabonoina, Madagascar'
_chemical_formula_sum
'Al7.83 B3.42 Ca0.3 F0.5 H3.501 Li0.9 Na0.46 O30.5 Si5.58'
_chemical_name_mineral           Liddocoatite
_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                   15.8095
_cell_length_b                   15.8095
_cell_length_c                   7.0941
_cell_volume                     1535.551
_database_code_amcsd             0004249
_exptl_crystal_density_diffrn    3.033
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.46 Ca.3 Al7.83 Li.9 Si5.58 B3.42 F.5 O30.5 H3.501'
_cod_database_code               9010128
Structural effects of pressure on chlorite: A single-crystal study Sample: P = .0001 GPa
Zanazzi, P. F.; Montagnoli, M.; Nazzareni, S.; Comodi, P.; American Mineralogist 91 (2006) 1871–1878; doi:10.2138/am.2006.2191

data_9010129
_publ_section_title
;
 Structural effects of pressure on chlorite: A single-crystal study
 Sample: P = .0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1871
_journal_page_last               1878
_journal_paper_doi               10.2138/am.2006.2191
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Alpe Reguzzolo, Val Malenco, Italy'
_chemical_formula_sum            'Al1.84 Fe0.5 H8 Mg4.5 O18 Si3.16'
_chemical_name_mineral           Clinochlore
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.2
_cell_angle_beta                 97.2
_cell_angle_gamma                89.97
_cell_length_a                   5.327
_cell_length_b                   9.233
_cell_length_c                   14.381
_cell_formula_units_Z            2
_cell_volume                     701.736
_database_code_amcsd             0004250
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.706
_cod_original_formula_sum        '(Mg4.5 Fe.5) Al1.84 Si3.16 O18 H8'
_cod_database_code               9010129
Structural effects of pressure on chlorite: A single-crystal study Sample: P = 1.83 GPa
Zanazzi, P. F.; Montagnoli, M.; Nazzareni, S.; Comodi, P.; American Mineralogist 91 (2006) 1871–1878; doi:10.2138/am.2006.2191

data_9010130
_publ_section_title
;
 Structural effects of pressure on chlorite: A single-crystal study
 Sample: P = 1.83 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1871
_journal_page_last               1878
_journal_paper_doi               10.2138/am.2006.2191
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Alpe Reguzzolo, Val Malenco, Italy'
_chemical_formula_sum            'Al1.84 Fe0.5 H8 Mg4.5 O18 Si3.16'
_chemical_name_mineral           Clinochlore
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.22
_cell_angle_beta                 97.21
_cell_angle_gamma                89.95
_cell_formula_units_Z            2
_cell_length_a                   5.298
_cell_length_b                   9.183
_cell_length_c                   14.23
_cell_volume                     686.832
_database_code_amcsd             0004251
_diffrn_ambient_pressure         1.83e+06
_exptl_crystal_density_diffrn    2.765
_cod_original_formula_sum        '(Mg4.5 Fe.5) Al1.84 Si3.16 O18 H8'
_cod_database_code               9010130
Structural effects of pressure on chlorite: A single-crystal study Sample: P = 3.14 GPa
Zanazzi, P. F.; Montagnoli, M.; Nazzareni, S.; Comodi, P.; American Mineralogist 91 (2006) 1871–1878; doi:10.2138/am.2006.2191

data_9010131
_publ_section_title
;
 Structural effects of pressure on chlorite: A single-crystal study
 Sample: P = 3.14 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1871
_journal_page_last               1878
_journal_paper_doi               10.2138/am.2006.2191
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Alpe Reguzzolo, Val Malenco, Italy'
_chemical_formula_sum            'Al1.84 Fe0.5 H8 Mg4.5 O18 Si3.16'
_chemical_name_mineral           Clinochlore
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.20
_cell_angle_beta                 97.20
_cell_angle_gamma                89.92
_cell_formula_units_Z            2
_cell_length_a                   5.280
_cell_length_b                   9.147
_cell_length_c                   14.15
_cell_volume                     677.997
_database_code_amcsd             0004252
_diffrn_ambient_pressure         3.14e+06
_exptl_crystal_density_diffrn    2.801
_cod_original_cell_volume        677.998
_cod_original_formula_sum        '(Mg4.5 Fe.5) Al1.84 Si3.16 O18 H8'
_cod_database_code               9010131
Structural effects of pressure on chlorite: A single-crystal study Sample: P = 4.25 GPa
Zanazzi, P. F.; Montagnoli, M.; Nazzareni, S.; Comodi, P.; American Mineralogist 91 (2006) 1871–1878; doi:10.2138/am.2006.2191

data_9010132
_publ_section_title
;
 Structural effects of pressure on chlorite: A single-crystal study
 Sample: P = 4.25 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1871
_journal_page_last               1878
_journal_paper_doi               10.2138/am.2006.2191
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Alpe Reguzzolo, Val Malenco, Italy'
_chemical_formula_sum            'Al1.84 Fe0.5 H8 Mg4.5 O18 Si3.16'
_chemical_name_mineral           Clinochlore
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.12
_cell_angle_beta                 97.20
_cell_angle_gamma                89.97
_cell_formula_units_Z            2
_cell_length_a                   5.2618
_cell_length_b                   9.114
_cell_length_c                   14.106
_cell_volume                     671.132
_database_code_amcsd             0004253
_diffrn_ambient_pressure         4.25e+06
_exptl_crystal_density_diffrn    2.829
_cod_original_formula_sum        '(Mg4.5 Fe.5) Al1.84 Si3.16 O18 H8'
_cod_database_code               9010132
Structural effects of pressure on chlorite: A single-crystal study Sample: P = 4.85 GPa
Zanazzi, P. F.; Montagnoli, M.; Nazzareni, S.; Comodi, P.; American Mineralogist 91 (2006) 1871–1878; doi:10.2138/am.2006.2191

data_9010133
_publ_section_title
;
 Structural effects of pressure on chlorite: A single-crystal study
 Sample: P = 4.85 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1871
_journal_page_last               1878
_journal_paper_doi               10.2138/am.2006.2191
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Alpe Reguzzolo, Val Malenco, Italy'
_chemical_formula_sum            'Al5 Fe0.5 H8 Mg4.5 O18 Si4'
_chemical_name_mineral           Clinochlore
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.1
_cell_angle_beta                 97.3
_cell_angle_gamma                89.93
_cell_formula_units_Z            2
_cell_length_a                   5.252
_cell_length_b                   9.106
_cell_length_c                   14.11
_cell_volume                     669.336
_database_code_amcsd             0004254
_diffrn_ambient_pressure         4.85e+06
_exptl_crystal_density_diffrn    3.377
_cod_original_formula_sum        '(Mg4.5 Fe.5) Al5 Si4 O18 H8'
_cod_database_code               9010133
Phosphohedyphane, Ca2Pb3(PO4)3Cl, the phosphate analogue of hedyphane: Description and crystal structure
Kampf, A. R.; Steele, I. M.; Jenkins, R. A.; American Mineralogist 91 (2006) 1909–1917; doi:10.2138/am.2006.2268

data_9010134
_publ_section_title
;
 Phosphohedyphane, Ca2Pb3(PO4)3Cl, the phosphate analogue of hedyphane:
 Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1909
_journal_page_last               1917
_journal_paper_doi               10.2138/am.2006.2268
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source
'Capitana mine, Copiapo, Atacama Province, Chile'
_chemical_formula_sum            'As0.279 Ca1.838 Cl O12 P2.721 Pb3.162'
_chemical_name_mineral           Phosphohedyphane
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.857
_cell_length_b                   9.857
_cell_length_c                   7.130
_cell_formula_units_Z            2
_cell_volume                     599.943
_database_code_amcsd             0004255
_exptl_crystal_density_diffrn    5.876
_cod_original_formula_sum        'Ca1.838 Pb3.162 (P2.721 As.279) O12 Cl'
_cod_database_code               9010134
Synthesis of novel lead - molybdenum and tungsten oxyhalides with the pinalite structure, Pb3MoO5Cl2 and Pb3WO5Br2
Charkin, D. O.; Lightfoot, P.; American Mineralogist 91 (2006) 1918–1921; doi:10.2138/am.2006.2158

data_9010135
_publ_section_title
;Synthesis of novel lead - molybdenum and tungsten oxyhalides with the
 pinalite structure, Pb3MoO5Cl2 and Pb3WO5Br2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1918
_journal_page_last               1921
_journal_paper_doi               10.2138/am.2006.2158
_journal_volume                  91
_journal_year                    2006
_chemical_formula_structural     Pb3MoO5Cl2
_chemical_formula_sum            'Cl2 Mo O5 Pb3'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2 2a'
_symmetry_space_group_name_H-M   'A m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.0116
_cell_length_b                   13.1149
_cell_length_c                   5.59485
_cell_formula_units_Z            4
_cell_volume                     807.986
_database_code_amcsd             0004256
_exptl_crystal_density_diffrn    7.139
_cod_original_formula_sum        'Pb3 Mo O5 Cl2'
_cod_database_code               9010135
_amcsd_formula_title             Pb3MoO5Cl2
Hydroxylellestadite from Cioclovina Cave (Romania): Microanalytical, structural, and vibrational spectroscopy data Locality: Cioclovina Cave, Sureanu Mountains, Romania
Onac, B. P.; Effenberger, H.; Ettinger, K.; Panzaru, S. P.; American Mineralogist 91 (2006) 1927–1931; doi:10.2138/am.2006.2143

data_9010136
_publ_section_title
;
 Hydroxylellestadite from Cioclovina Cave (Romania): Microanalytical,
 structural, and vibrational spectroscopy data
 Locality: Cioclovina Cave, Sureanu Mountains, Romania
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1927
_journal_page_last               1931
_journal_paper_doi               10.2138/am.2006.2143
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
'Ca5 Cl0.07 F0.09 H0.82 O12.82 P0.66 S1.08 Si1.26'
_chemical_name_mineral           Hydroxylellestadite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.496
_cell_length_b                   9.496
_cell_length_c                   6.920
_cell_volume                     540.403
_database_code_amcsd             0004257
_exptl_crystal_density_diffrn    3.079
_cod_original_formula_sum
'Ca5 (Si1.26 S1.08 P.66) O12.82 F.09 Cl.07 H.82'
_cod_database_code               9010136
Hydroxylellestadite from Cioclovina Cave (Romania): Microanalytical, structural, and vibrational spectroscopy data Locality: Cioclovina Cave, Sureanu Mountains, Romania
Onac, B. P.; Effenberger, H.; Ettinger, K.; Panzaru, S. P.; American Mineralogist 91 (2006) 1927–1931; doi:10.2138/am.2006.2143

data_9010137
_publ_section_title
;
 Hydroxylellestadite from Cioclovina Cave (Romania): Microanalytical,
 structural, and vibrational spectroscopy data
 Locality: Cioclovina Cave, Sureanu Mountains, Romania
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1927
_journal_page_last               1931
_journal_paper_doi               10.2138/am.2006.2143
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
'Ca5 Cl0.07 F0.09 H0.82 O12.82 P0.66 S1.08 Si1.26'
_chemical_name_mineral           Ellestadite-(OH)
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.496
_cell_length_b                   9.496
_cell_length_c                   6.920
_cell_volume                     540.403
_exptl_crystal_density_diffrn    3.079
_cod_duplicate_entry             9010136
_cod_original_formula_sum
'Ca5 (Si1.26 S1.08 P.66) O12.82 F.09 Cl.07 H.82'
_cod_database_code               9010137
Matioliite, the Mg-analogue of burangaite, from Gentil mine, Mendes Pimentel, Minas Gerais, Brazil, and other occurrences Locality: Gentil mine, Mendes Pimentel, Minas Gerais, Brazil Sample: T = 120 K
Atencio, D.; Coutinho, J. M. V.; Mascarenhas, Y. P.; Ellena, J. A.; American Mineralogist 91 (2006) 1932–1936; doi:10.2138/am.2006.2233

data_9010138
_publ_section_title
;Matioliite, the Mg-analogue of burangaite, from Gentil mine, Mendes Pimentel,
 Minas Gerais, Brazil, and other occurrences Locality: Gentil mine, Mendes
 Pimentel, Minas Gerais, Brazil Sample: T = 120 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1932
_journal_page_last               1936
_journal_paper_doi               10.2138/am.2006.2233
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source
'Gentil mine, Mendes Pimentel, Minas Gerais, Brazil'
_chemical_formula_sum            'Al5 Fe0.1 H10 Mg0.9 Na O24 P4'
_chemical_name_mineral           Matioliite
_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                 110.97
_cell_angle_gamma                90
_cell_length_a                   25.075
_cell_length_b                   5.0470
_cell_length_c                   13.4370
_cell_formula_units_Z            4
_cell_volume                     1587.872
_database_code_amcsd             0004259
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    2.942
_cod_original_formula_sum        'Na (Mg.9 Fe.1) Al5 P4 O24 H10'
_cod_database_code               9010138
Structural refinement and crystal chemistry of Mn-doped spinel: A case for tetrahedrally coordinated Mn3+ in an oxygen-based structure Sample: MgMn01
Bosi, F.; Halenius, U.; Andreozzi, G. B.; Skogby, H.; Lucchesi, S.; American Mineralogist 92 (2007) 27–33; doi:10.2138/am.2007.2266

data_9010139
_publ_section_title
;
 Structural refinement and crystal chemistry of Mn-doped spinel: A case for
 tetrahedrally coordinated Mn3+ in an oxygen-based structure
 Sample: MgMn01
;
_journal_name_full               'American Mineralogist'
_journal_page_first              27
_journal_page_last               33
_journal_paper_doi               10.2138/am.2007.2266
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al1.992 Mg0.994 Mn0.015 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                   8.0883
_cell_length_b                   8.0883
_cell_length_c                   8.0883
_cell_formula_units_Z            8
_cell_volume                     529.141
_database_code_amcsd             0004260
_exptl_crystal_density_diffrn    3.583
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg.994 Al1.992 Mn.015 O4'
_cod_database_code               9010139
Structural refinement and crystal chemistry of Mn-doped spinel: A case for tetrahedrally coordinated Mn3+ in an oxygen-based structure Sample: MgMn05
Bosi, F.; Halenius, U.; Andreozzi, G. B.; Skogby, H.; Lucchesi, S.; American Mineralogist 92 (2007) 27–33; doi:10.2138/am.2007.2266

data_9010140
_publ_section_title
;
 Structural refinement and crystal chemistry of Mn-doped spinel: A case for
 tetrahedrally coordinated Mn3+ in an oxygen-based structure
 Sample: MgMn05
;
_journal_name_full               'American Mineralogist'
_journal_page_first              27
_journal_page_last               33
_journal_paper_doi               10.2138/am.2007.2266
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al1.972 Mg0.966 Mn0.063 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                   8.0965
_cell_length_b                   8.0965
_cell_length_c                   8.0965
_cell_formula_units_Z            8
_cell_volume                     530.752
_database_code_amcsd             0004261
_exptl_crystal_density_diffrn    3.608
_cod_original_cell_volume        530.753
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg.966 Al1.972 Mn.063 O4'
_cod_database_code               9010140
Structural refinement and crystal chemistry of Mn-doped spinel: A case for tetrahedrally coordinated Mn3+ in an oxygen-based structure Sample: MgMn10
Bosi, F.; Halenius, U.; Andreozzi, G. B.; Skogby, H.; Lucchesi, S.; American Mineralogist 92 (2007) 27–33; doi:10.2138/am.2007.2266

data_9010141
_publ_section_title
;
 Structural refinement and crystal chemistry of Mn-doped spinel: A case for
 tetrahedrally coordinated Mn3+ in an oxygen-based structure
 Sample: MgMn10
;
_journal_name_full               'American Mineralogist'
_journal_page_first              27
_journal_page_last               33
_journal_paper_doi               10.2138/am.2007.2266
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al1.808 Mg0.887 Mn0.304 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                   8.1321
_cell_length_b                   8.1321
_cell_length_c                   8.1321
_cell_formula_units_Z            8
_cell_volume                     537.784
_database_code_amcsd             0004262
_exptl_crystal_density_diffrn    3.731
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg.887 Al1.808 Mn.304 O4'
_cod_database_code               9010141
Structural refinement and crystal chemistry of Mn-doped spinel: A case for tetrahedrally coordinated Mn3+ in an oxygen-based structure Sample: MgMn20
Bosi, F.; Halenius, U.; Andreozzi, G. B.; Skogby, H.; Lucchesi, S.; American Mineralogist 92 (2007) 27–33; doi:10.2138/am.2007.2266

data_9010142
_publ_section_title
;
 Structural refinement and crystal chemistry of Mn-doped spinel: A case for
 tetrahedrally coordinated Mn3+ in an oxygen-based structure
 Sample: MgMn20
;
_journal_name_full               'American Mineralogist'
_journal_page_first              27
_journal_page_last               33
_journal_paper_doi               10.2138/am.2007.2266
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al1.75 Mg0.899 Mn0.351 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                   8.1413
_cell_length_b                   8.1413
_cell_length_c                   8.1413
_cell_formula_units_Z            8
_cell_volume                     539.612
_database_code_amcsd             0004263
_exptl_crystal_density_diffrn    3.751
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg.899 Al1.75 Mn.351 O4'
_cod_database_code               9010142