LMucko/crystallography-open-database huggingface dataset:
High-resolution transmission electron microscopy (HRTEM) study of the 4a and 6a superstructure of bornite Cu5FeS4 Sample: 4a-1 superstructure model Note: Occupancies calculated assuming complete Cu-Fe disorder
Ding, Y.; Veblen, D. R.; Prewitt, C. T.; American Mineralogist 90 (2005) 1256–1264; doi:10.2138/am.2005.1517

data_9003723
_publ_section_title
;High-resolution transmission electron microscopy (HRTEM) study of the 4a and
 6a superstructure of bornite Cu5FeS4 Sample: 4a-1 superstructure model Note:
 Occupancies calculated assuming complete Cu-Fe disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1256
_journal_page_last               1264
_journal_paper_doi               10.2138/am.2005.1517
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Cu1.375 Fe0.275 S'
_chemical_name_mineral           Bornite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            256
_cell_length_a                   21.88
_cell_length_b                   21.88
_cell_length_c                   21.88
_cell_volume                     10474.709
_database_code_amcsd             0003821
_exptl_crystal_density_diffrn    5.471
_cod_original_cell_volume        10474.708
_cod_original_formula_sum        'Cu1.375 Fe.275 S'
_cod_database_code               9003723
Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) Sample: 2a Cu(anti) superstructure model, alternative 1
Ding, Y.; Veblen, D. R.; Prewitt, C. T.; American Mineralogist 90 (2005) 1265–1269; doi:10.2138/am.2005.1518

data_9003724
_publ_section_title
;Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4)
 Sample: 2a Cu(anti) superstructure model, alternative 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1265
_journal_page_last               1269
_journal_paper_doi               10.2138/am.2005.1518
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Cu2 Fe S2'
_chemical_name_mineral           Bornite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.70
_cell_length_b                   10.70
_cell_length_c                   10.70
_cell_volume                     1225.043
_database_code_amcsd             0003822
_exptl_crystal_density_diffrn    5.358
_cod_database_code               9003724
Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) Sample: 2a Cu(anti) superstructure model, alternative 2
Ding, Y.; Veblen, D. R.; Prewitt, C. T.; American Mineralogist 90 (2005) 1265–1269; doi:10.2138/am.2005.1518

data_9003725
_publ_section_title
;Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4)
 Sample: 2a Cu(anti) superstructure model, alternative 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1265
_journal_page_last               1269
_journal_paper_doi               10.2138/am.2005.1518
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Cu2 Fe S2'
_chemical_name_mineral           Bornite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.70
_cell_length_b                   10.70
_cell_length_c                   10.70
_cell_volume                     1225.043
_database_code_amcsd             0003823
_exptl_crystal_density_diffrn    5.358
_cod_database_code               9003725
Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) Sample: 2a CuFe(anti) superstructure model, alternative 1 Note: Energetically preferred model
Ding, Y.; Veblen, D. R.; Prewitt, C. T.; American Mineralogist 90 (2005) 1265–1269; doi:10.2138/am.2005.1518

data_9003726
_publ_section_title
;Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4)
 Sample: 2a CuFe(anti) superstructure model, alternative 1 Note: Energetically
 preferred model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1265
_journal_page_last               1269
_journal_paper_doi               10.2138/am.2005.1518
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Cu2 Fe S2'
_chemical_name_mineral           Bornite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.71
_cell_length_b                   10.71
_cell_length_c                   10.71
_cell_volume                     1228.481
_database_code_amcsd             0003824
_exptl_crystal_density_diffrn    5.343
_cod_database_code               9003726
Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4) Sample: 2a CuFe(anti) superstructure model, alternative 2 Note: Energetically preferred model
Ding, Y.; Veblen, D. R.; Prewitt, C. T.; American Mineralogist 90 (2005) 1265–1269; doi:10.2138/am.2005.1518

data_9003727
_publ_section_title
;Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu5FeS4)
 Sample: 2a CuFe(anti) superstructure model, alternative 2 Note: Energetically
 preferred model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1265
_journal_page_last               1269
_journal_paper_doi               10.2138/am.2005.1518
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Cu2 Fe S2'
_chemical_name_mineral           Bornite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.71
_cell_length_b                   10.71
_cell_length_c                   10.71
_cell_volume                     1228.481
_database_code_amcsd             0003825
_exptl_crystal_density_diffrn    5.343
_cod_database_code               9003727
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n3 Qm=1 from S. Jose de Safira, Minas Gerais, Brazil
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003728
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n3 Qm=1 from
 S. Jose de Safira, Minas Gerais, Brazil
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Ca0.001 Fe0.202 Mn0.767 Nb1.91 O6 Sc0.001 Sn0.001 Ta0.08 Ti0.036 W0.002'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2877
_cell_length_b                   5.7363
_cell_length_c                   5.0561
_cell_formula_units_Z            4
_cell_volume                     414.391
_cod_original_formula_sum
'Fe.202 Mn.767 Ti.036 Sc.001 Ca.001 Sn.001 Nb1.91 Ta.08 W.002 O6'
_cod_database_code               9003728
_database_code_amcsd 0003826
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: AMB n3 Qm=1 from Ambatofotsikely, Madagascar
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003729
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: AMB n3 Qm=1 from
 Ambatofotsikely, Madagascar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Ca0.001 Fe0.462 Mn0.476 Nb1.806 O6 Sc0.045 Sn0.004 Ta0.086 Ti0.116 W0.004'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.3267
_cell_length_b                   5.7392
_cell_length_c                   5.0674
_cell_formula_units_Z            4
_cell_volume                     416.661
_cod_original_formula_sum
'Fe.462 Mn.476 Sc.045 Ti.116 Sn.004 Ca.001 Nb1.806 Ta.086 W.004 O6'
_cod_database_code               9003729
_database_code_amcsd 0003827
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: RIO n5 Qm=1 from Rio Arriba Co., Globe Mine, U.S.A.
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003730
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: RIO n5 Qm=1 from
 Rio Arriba Co., Globe Mine, U.S.A.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Ca0.001 Fe0.534 Mn0.457 Nb1.836 O6 Sn0.001 Ta0.094 Ti0.063 W0.014'
_chemical_name_mineral           Manganocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.3434
_cell_length_b                   5.7415
_cell_length_c                   5.0665
_cell_formula_units_Z            4
_cell_volume                     417.240
_cod_original_formula_sum
'Fe.534 Mn.457 Ti.063 Sn.001 Ca.001 Nb1.836 Ta.094 W.014 O6'
_cod_database_code               9003730
_database_code_amcsd 0003828
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: KRA n3p Qm=1 from Kragero, Norway
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003731
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: KRA n3p Qm=1 from
 Kragero, Norway
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Ca0.008 Fe0.806 Mn0.148 Nb1.802 O6 Sc0.001 Sn0.003 Ta0.152 Ti0.08'
_chemical_name_mineral           Manganocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.4003
_cell_length_b                   5.7501
_cell_length_c                   5.0784
_cell_formula_units_Z            4
_cell_volume                     420.508
_cod_original_formula_sum
'Fe.806 Mn.148 Ti.08 Ca.008 Sn.003 Sc.001 Nb1.802 Ta.152 O6'
_cod_database_code               9003731
_database_code_amcsd 0003829
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.618 from S. Jose de Safira, Minas Gerais, Brazil Note: Occupancies calculated assuming complete Fe/Mn disorder
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003732
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.618
 from S. Jose de Safira, Minas Gerais, Brazil Note: Occupancies calculated
 assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.263 Mn0.07 Nb0.633 O2 Ta0.034'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2427
_cell_length_b                   5.7290
_cell_length_c                   5.0856
_cell_formula_units_Z            12
_cell_volume                     414.967
_cod_original_formula_sum        '(Fe.263 Nb.633 Mn.07 Ta.034) O2'
_cod_database_code               9003732
_database_code_amcsd 0003830
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.685 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 600 C for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003733
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.685
 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 600 C
 for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.264 Mn0.07 Nb0.633 O2 Ta0.034'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2445
_cell_length_b                   5.7265
_cell_length_c                   5.0789
_cell_formula_units_Z            12
_cell_volume                     414.292
_exptl_crystal_thermal_history   'Annealed at T = 600 C for t = 20 m'
_cod_original_formula_sum        '(Fe.264 Nb.633 Mn.07 Ta.034) O2'
_cod_database_code               9003733
_database_code_amcsd 0003831
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.714 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 650 C for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003734
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.714
 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 650 C
 for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.263 Mn0.07 Nb0.633 O2 Ta0.034'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2501
_cell_length_b                   5.7263
_cell_length_c                   5.0767
_cell_formula_units_Z            12
_cell_volume                     414.260
_exptl_crystal_thermal_history   'Annealed at T = 650 C for t = 20 m'
_cod_original_formula_sum        '(Fe.263 Nb.633 Mn.07 Ta.034) O2'
_cod_database_code               9003734
_database_code_amcsd 0003832
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.745 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 650 C for t = 200 m Note: Occupancies calculated assuming complete Fe/Mn disorder
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003735
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.745
 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 650 C
 for t = 200 m Note: Occupancies calculated assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.264 Mn0.07 Nb0.633 O2 Ta0.033'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2582
_cell_length_b                   5.7290
_cell_length_c                   5.0748
_cell_formula_units_Z            12
_cell_volume                     414.536
_exptl_crystal_thermal_history   'Annealed at T = 650 C for t = 200 m'
_cod_original_formula_sum        '(Fe.264 Mn.07 Nb.633 Ta.033) O2'
_cod_database_code               9003735
_database_code_amcsd 0003833
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.752 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 700 C for t = 5 m Note: Occupancies calculated assuming complete Fe/Mn disorder
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003736
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.752
 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 700 C
 for t = 5 m Note: Occupancies calculated assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.264 Mn0.07 Nb0.633 O2 Ta0.034'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2600
_cell_length_b                   5.7293
_cell_length_c                   5.0746
_cell_formula_units_Z            12
_cell_volume                     414.594
_exptl_crystal_thermal_history   'Annealed at T = 700 C for t = 5 m'
_cod_original_formula_sum        'Fe.264 Mn.07 Nb.633 Ta.034 O2'
_cod_database_code               9003736
_database_code_amcsd 0003834
Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.759 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 700 C for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder
Tarantino S C; Zema M; American Mineralogist 90 (2005) 1291–1300; doi:10.2138/am.2005.1641

data_9003737
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.759
 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 700 C
 for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.79 Mn0.209 Nb1.901 O6 Ta0.1'
_chemical_name_mineral           Ferrocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2658
_cell_length_b                   5.7299
_cell_length_c                   5.0748
_cell_formula_units_Z            4
_cell_volume                     414.822
_exptl_crystal_thermal_history   'Annealed at T = 700 C for t = 20 m'
_cod_original_formula_sum        'Fe.79 Mn.209 Nb1.901 Ta.1 O6'
_cod_database_code               9003737
_database_code_amcsd 0003835