LMucko/crystallography-open-database huggingface dataset:
A neutron powder diffraction study of Fe and Ni distributions in synthetic pentlandite and violarite using 60Ni isotope Sample: T = 300 C
Tenailleau, C.; Etschmann, B.; Ibberson, R. M.; Pring, A.; American Mineralogist 91 (2006) 1442–1447; doi:10.2138/am.2006.2144

data_9010113
_publ_section_title
;
 A neutron powder diffraction study of Fe and Ni distributions in synthetic
 pentlandite and violarite using 60Ni isotope
 Sample: T = 300 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1442
_journal_page_last               1447
_journal_paper_doi               10.2138/am.2006.2144
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.83 Ni2.17 S4'
_chemical_name_mineral           Violarite
_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                   9.4847
_cell_length_b                   9.4847
_cell_length_c                   9.4847
_cell_formula_units_Z            8
_cell_volume                     853.239
_database_code_amcsd             0004234
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    4.702
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ni2.17 Fe.83) S4'
_cod_database_code               9010113
A neutron powder diffraction study of Fe and Ni distributions in synthetic pentlandite and violarite using 60Ni isotope Sample: T = 25 C
Tenailleau, C.; Etschmann, B.; Ibberson, R. M.; Pring, A.; American Mineralogist 91 (2006) 1442–1447; doi:10.2138/am.2006.2144

data_9010114
_publ_section_title
;
 A neutron powder diffraction study of Fe and Ni distributions in synthetic
 pentlandite and violarite using 60Ni isotope
 Sample: T = 25 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1442
_journal_page_last               1447
_journal_paper_doi               10.2138/am.2006.2144
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe1.13 Ni1.87 S4'
_chemical_name_mineral           Violarite
_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                   9.4498
_cell_length_b                   9.4498
_cell_length_c                   9.4498
_cell_formula_units_Z            8
_cell_volume                     843.855
_database_code_amcsd             0004235
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    4.740
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ni1.87 Fe1.13) S4'
_cod_database_code               9010114
A neutron powder diffraction study of Fe and Ni distributions in synthetic pentlandite and violarite using 60Ni isotope Sample: T = -73 C
Tenailleau, C.; Etschmann, B.; Ibberson, R. M.; Pring, A.; American Mineralogist 91 (2006) 1442–1447; doi:10.2138/am.2006.2144

data_9010115
_publ_section_title
;
 A neutron powder diffraction study of Fe and Ni distributions in synthetic
 pentlandite and violarite using 60Ni isotope
 Sample: T = -73 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1442
_journal_page_last               1447
_journal_paper_doi               10.2138/am.2006.2144
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe1.19 Ni1.81 S4'
_chemical_name_mineral           Violarite
_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                   9.4318
_cell_length_b                   9.4318
_cell_length_c                   9.4318
_cell_formula_units_Z            8
_cell_volume                     839.042
_database_code_amcsd             0004236
_diffrn_ambient_temperature      200.15
_exptl_crystal_density_diffrn    4.765
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ni1.81 Fe1.19) S4'
_cod_database_code               9010115
A neutron powder diffraction study of Fe and Ni distributions in synthetic pentlandite and violarite using 60Ni isotope Sample: T = -173 C
Tenailleau, C.; Etschmann, B.; Ibberson, R. M.; Pring, A.; American Mineralogist 91 (2006) 1442–1447; doi:10.2138/am.2006.2144

data_9010116
_publ_section_title
;
 A neutron powder diffraction study of Fe and Ni distributions in synthetic
 pentlandite and violarite using 60Ni isotope
 Sample: T = -173 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1442
_journal_page_last               1447
_journal_paper_doi               10.2138/am.2006.2144
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe1.2 Ni1.8 S4'
_chemical_name_mineral           Violarite
_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                   9.4211
_cell_length_b                   9.4211
_cell_length_c                   9.4211
_cell_formula_units_Z            8
_cell_volume                     836.190
_database_code_amcsd             0004237
_diffrn_ambient_temperature      100.15
_exptl_crystal_density_diffrn    4.781
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ni1.8 Fe1.2) S4'
_cod_database_code               9010116
The atomic arrangement of merrillite from the Fra Mauro Formation, Apollo 14 lunar mission: The first structure of merrillite from the Moon
Hughes, J. M.; Jolliff, B. L.; Gunter, M. E.; American Mineralogist 91 (2006) 1547–1552; doi:10.2138/am.2006.2021

data_9010117
_publ_section_title
;
 The atomic arrangement of merrillite from the Fra Mauro Formation, Apollo 14
 lunar mission: The first structure of merrillite from the Moon
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1547
_journal_page_last               1552
_journal_paper_doi               10.2138/am.2006.2021
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Ca9 Fe0.2 Mg0.8 Na0.23 O28 P6.24'
_chemical_name_mineral           Merrillite
_space_group_IT_number           161
_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                   10.2909
_cell_length_b                   10.2909
_cell_length_c                   36.8746
_cell_formula_units_Z            6
_cell_volume                     3381.930
_database_code_amcsd             0004238
_exptl_crystal_density_diffrn    3.058
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Na.23 Ca9 (Mg.8 Fe.2) P6.24 O28'
_cod_database_code               9010117
Rietveld structure refinement of perovskite and post-perovskite phases of NaMgF3 (neighborite) at high pressures Sample: (a), P = 27 GPa
Martin, C. D.; Crichton, W. A.; Liu, H.; Prakapenka, V.; Chen, J.; Parise, J. B.; American Mineralogist 91 (2006) 1703–1706; doi:10.2138/am.2006.2308

data_9010118
_publ_section_title
;
 Rietveld structure refinement of perovskite and post-perovskite phases of
 NaMgF3 (neighborite) at high pressures
 Sample: (a), P = 27 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1703
_journal_page_last               1706
_journal_paper_doi               10.2138/am.2006.2308
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F3 Mg Na'
_chemical_name_mineral           Neighborite
_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                   4.8904
_cell_length_b                   5.2022
_cell_length_c                   7.1403
_cell_formula_units_Z            4
_cell_volume                     181.655
_database_code_amcsd             0004239
_diffrn_ambient_pressure         2.7e+07
_exptl_crystal_density_diffrn    3.813
_cod_original_formula_sum        'Na Mg F3'
_cod_database_code               9010118
Rietveld structure refinement of perovskite and post-perovskite phases of NaMgF3 (neighborite) at high pressures Sample: (b), P = 54 GPa
Martin, C. D.; Crichton, W. A.; Liu, H.; Prakapenka, V.; Chen, J.; Parise, J. B.; American Mineralogist 91 (2006) 1703–1706; doi:10.2138/am.2006.2308

data_9010119
_publ_section_title
;
 Rietveld structure refinement of perovskite and post-perovskite phases of
 NaMgF3 (neighborite) at high pressures
 Sample: (b), P = 54 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1703
_journal_page_last               1706
_journal_paper_doi               10.2138/am.2006.2308
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaMgF3
_chemical_formula_sum            'F3 Mg Na'
_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                   2.7145
_cell_length_b                   8.393
_cell_length_c                   6.8512
_cell_formula_units_Z            4
_cell_volume                     156.090
_database_code_amcsd             0004240
_diffrn_ambient_pressure         5.4e+07
_exptl_crystal_density_diffrn    4.438
_cod_original_cell_volume        156.089
_cod_original_formula_sum        'Na Mg F3'
_cod_database_code               9010119
_amcsd_formula_title             NaMgF3
Rietveld structure refinement of perovskite and post-perovskite phases of NaMgF3 (neighborite) at high pressures Sample: (c), P = 54 GPa
Martin, C. D.; Crichton, W. A.; Liu, H.; Prakapenka, V.; Chen, J.; Parise, J. B.; American Mineralogist 91 (2006) 1703–1706; doi:10.2138/am.2006.2308

data_9010120
_publ_section_title
;
 Rietveld structure refinement of perovskite and post-perovskite phases of
 NaMgF3 (neighborite) at high pressures
 Sample: (c), P = 54 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1703
_journal_page_last               1706
_journal_paper_doi               10.2138/am.2006.2308
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaMgF3
_chemical_formula_sum            'F3 Mg Na'
_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                   2.7164
_cell_length_b                   8.381
_cell_length_c                   6.8487
_cell_formula_units_Z            4
_cell_volume                     155.919
_database_code_amcsd             0004241
_diffrn_ambient_pressure         5.4e+07
_exptl_crystal_density_diffrn    4.443
_cod_original_formula_sum        'Na Mg F3'
_cod_database_code               9010120
_amcsd_formula_title             NaMgF3
Rietveld structure refinement of perovskite and post-perovskite phases of NaMgF3 (neighborite) at high pressures Sample: (d), P = 54 GPa
Martin, C. D.; Crichton, W. A.; Liu, H.; Prakapenka, V.; Chen, J.; Parise, J. B.; American Mineralogist 91 (2006) 1703–1706; doi:10.2138/am.2006.2308

data_9010121
_publ_section_title
;
 Rietveld structure refinement of perovskite and post-perovskite phases of
 NaMgF3 (neighborite) at high pressures
 Sample: (d), P = 54 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1703
_journal_page_last               1706
_journal_paper_doi               10.2138/am.2006.2308
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaMgF3
_chemical_formula_sum            'F3 Mg Na'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.7143
_cell_length_b                   8.393
_cell_length_c                   6.846
_cell_formula_units_Z            4
_cell_volume                     155.960
_database_code_amcsd             0004242
_diffrn_ambient_pressure         5.4e+07
_exptl_crystal_density_diffrn    4.442
_cod_original_formula_sum        'Na Mg F3'
_cod_database_code               9010121
_amcsd_formula_title             NaMgF3
New insight into crystal chemistry of topaz: a multi-methodological study Sample: X-ray refinement at T = 298 K Note: x(F4) corrected
Diego Gatta, G.; Nestola, F.; Bromiley, G. D.; Loose, A.; American Mineralogist 91 (2006) 1839–1846; doi:10.2138/am.2006.2223

data_9010122
_publ_section_title
;
 New insight into crystal chemistry of topaz: a multi-methodological study
 Sample: X-ray refinement at T = 298 K
 Note: x(F4) corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1839
_journal_page_last               1846
_journal_paper_doi               10.2138/am.2006.2223
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum            'Al2 F2 O4 Si'
_chemical_name_mineral           Topaz
_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                   4.6601
_cell_length_b                   8.8260
_cell_length_c                   8.3778
_cell_formula_units_Z            4
_cell_volume                     344.579
_database_code_amcsd             0004243
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.548
_cod_original_formula_sum        'Al2 Si O4 F2'
_cod_database_code               9010122
New insight into crystal chemistry of topaz: a multi-methodological study Sample: Neutron refinement at T = 298 K
Diego Gatta, G.; Nestola, F.; Bromiley, G. D.; Loose, A.; American Mineralogist 91 (2006) 1839–1846; doi:10.2138/am.2006.2223

data_9010123
_publ_section_title
;
 New insight into crystal chemistry of topaz: a multi-methodological study
 Sample: Neutron refinement at T = 298 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1839
_journal_page_last               1846
_journal_paper_doi               10.2138/am.2006.2223
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum            'Al2 F1.56 H0.44 O4.44 Si'
_chemical_name_mineral           Topaz
_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                   4.667
_cell_length_b                   8.834
_cell_length_c                   8.395
_cell_formula_units_Z            4
_cell_volume                     346.111
_database_code_amcsd             0004244
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.515
_cod_original_formula_sum        'Al2 Si O4.44 F1.56 H.44'
_cod_database_code               9010123
New insight into crystal chemistry of topaz: a multi-methodological study Sample: Neutron refinement at T = 10 K
Diego Gatta, G.; Nestola, F.; Bromiley, G. D.; Loose, A.; American Mineralogist 91 (2006) 1839–1846; doi:10.2138/am.2006.2223

data_9010124
_publ_section_title
;
 New insight into crystal chemistry of topaz: a multi-methodological study
 Sample: Neutron refinement at T = 10 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1839
_journal_page_last               1846
_journal_paper_doi               10.2138/am.2006.2223
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum            'Al2 F1.58 H0.42 O4.42 Si'
_chemical_name_mineral           Topaz
_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                   4.657
_cell_length_b                   8.838
_cell_length_c                   8.426
_cell_formula_units_Z            4
_cell_volume                     346.802
_database_code_amcsd             0004245
_diffrn_ambient_temperature      10
_exptl_crystal_density_diffrn    3.509
_cod_original_formula_sum        'Al2 Si O4.42 F1.58 H.42'
_cod_database_code               9010124
Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite series from Madagascar: Structure, chemistry, and infrared spectroscopic studies Locality: Anjanabonoina, Madagascar Sample: LID3NEW
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_9010125
_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: LID3NEW
;
_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
'Al7.41 B3.12 Ca0.57 F0.76 H3.24 Li1.32 Mn0.06 Na0.29 O30.24 Si5.88'
_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                   15.8322
_cell_length_b                   15.8322
_cell_length_c                   7.1034
_cell_volume                     1541.982
_database_code_amcsd             0004246
_exptl_crystal_density_diffrn    3.044
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.57 Na.29 Al7.41 Li1.32 Mn.06 Si5.88 B3.12 F.76 O30.24 H3.24'
_cod_database_code               9010125
Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite series from Madagascar: Structure, chemistry, and infrared spectroscopic studies Locality: Anjanabonoina, Madagascar Sample: LID6A1
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_9010126
_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: LID6A1
;
_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
'Al7.56 B3.24 Ca0.5 F0.56 Fe0.06 H3.441 Li1.14 Mn0.03 Na0.34 O30.44 Si5.76'
_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                   15.8204
_cell_length_b                   15.8204
_cell_length_c                   7.0955
_cell_volume                     1537.972
_database_code_amcsd             0004247
_exptl_crystal_density_diffrn    3.053
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.5 Na.34 Al7.56 Li1.14 Fe.06 Mn.03 Si5.76 B3.24 F.56 O30.44 H3.441'
_cod_database_code               9010126
Tetrahedrally-coordinated boron in tourmalines from the liddicoatite-elbaite series from Madagascar: Structure, chemistry, and infrared spectroscopic studies Locality: Anjanabonoina, Madagascar Sample: LID52
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_9010127
_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: LID52
;
_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
'Al7.62 B3.3 Ca0.41 F0.51 Fe0.03 H3.489 Li1.08 Mn0.03 Na0.41 O30.49 Si5.7'
_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                   15.8119
_cell_length_b                   15.8119
_cell_length_c                   7.0925
_cell_volume                     1535.671
_database_code_amcsd             0004248
_exptl_crystal_density_diffrn    3.046
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.41 Na.41 Al7.62 Li1.08 Mn.03 Fe.03 Si5.7 B3.3 F.51 O30.49 H3.489'
_cod_database_code               9010127