LMucko/crystallography-open-database huggingface dataset:
Rietveld refinement of the crystallographic structure of human dental enamel apatites Sample: Prep.63b, synthetic
Wilson, R. M.; Elliot, J. C.; Dowker, S. E. P.; American Mineralogist 84 (1999) 1406–1414; doi:

data_9010052
_publ_section_title
;
 Rietveld refinement of the crystallographic structure of human dental
 enamel apatites
 Sample: Prep.63b, synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1406
_journal_page_last               1414
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Ca5 H2 O13 P3'
_chemical_name_mineral           Apatite-(CaOH)
_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                   9.4232
_cell_length_b                   9.4232
_cell_length_c                   6.8833
_cell_volume                     529.327
_database_code_amcsd             0002300
_exptl_crystal_density_diffrn    3.158
_cod_original_formula_sum        'Ca5 P3 O13 H2'
_cod_database_code               9010052
_cod_duplicate_entry 9002216
Florenskyite, FeTiP, a new phosphide from the Kaidun meteorite
Ivanov, A. V.; Zolensky, M. E.; Saito, A.; Ohsumi, K.; Yang, S. V.; Kononkova, N. N.; Mikouchi, T.; American Mineralogist 85 (2000) 1082–1086; doi:

data_9010053
_publ_section_title
;
 Florenskyite, FeTiP, a new phosphide from the Kaidun meteorite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1082
_journal_page_last               1086
_journal_volume                  85
_journal_year                    2000
_chemical_compound_source        'Kaidun chondritic meteorite, South Yemen'
_chemical_formula_sum            'Fe Ni0.13 P0.97 Si0.03 Ti0.87'
_chemical_name_mineral           Florenskyite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.007
_cell_length_b                   3.602
_cell_length_c                   6.897
_cell_formula_units_Z            4
_cell_volume                     149.232
_database_code_amcsd             0002476
_exptl_crystal_density_diffrn    6.054
_cod_original_formula_sum        'Fe (Ti.87 Ni.13) (P.97 Si.03)'
_cod_database_code               9010053
Light-induced degradation dynamics in realgar: in situ structural investigation using single crystal X-ray diffraction and X-ray photoelectron spectroscopy Sample: Getchell mine, Nevada; t = 0 hours Note: space group corrected
Kyono, A.; Kimata, M.; Hatta, T.; American Mineralogist 90 (2005) 1563–1570; doi:10.2138/am.2005.1785

data_9010054
_publ_section_title
;Light-induced degradation dynamics in realgar: in situ structural
 investigation using single crystal X-ray diffraction and X-ray photoelectron
 spectroscopy Sample: Getchell mine, Nevada; t = 0 hours Note: space group
 corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.2138/am.2005.1785
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.46
_cell_angle_gamma                90
_cell_length_a                   9.327
_cell_length_b                   13.563
_cell_length_c                   6.590
_cell_formula_units_Z            16
_cell_volume                     799.484
_database_code_amcsd             0003933
_exptl_crystal_density_diffrn    3.555
_cod_database_code               9010054
Light-induced degradation dynamics in realgar: in situ structural investigation using single crystal X-ray diffraction and X-ray photoelectron spectroscopy Sample: Getchell mine, Nevada; t = 6 hours Note: space group corrected
Kyono, A.; Kimata, M.; Hatta, T.; American Mineralogist 90 (2005) 1563–1570; doi:10.2138/am.2005.1785

data_9010055
_publ_section_title
;Light-induced degradation dynamics in realgar: in situ structural
 investigation using single crystal X-ray diffraction and X-ray photoelectron
 spectroscopy Sample: Getchell mine, Nevada; t = 6 hours Note: space group
 corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.2138/am.2005.1785
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.10
_cell_angle_gamma                90
_cell_length_a                   9.343
_cell_length_b                   13.561
_cell_length_c                   6.580
_cell_formula_units_Z            16
_cell_volume                     800.991
_database_code_amcsd             0003934
_exptl_crystal_density_diffrn    3.549
_cod_database_code               9010055
Light-induced degradation dynamics in realgar: in situ structural investigation using single crystal X-ray diffraction and X-ray photoelectron spectroscopy Sample: Getchell mine, Nevada; t = 12 hours Note: space group corrected
Kyono, A.; Kimata, M.; Hatta, T.; American Mineralogist 90 (2005) 1563–1570; doi:10.2138/am.2005.1785

data_9010056
_publ_section_title
;Light-induced degradation dynamics in realgar: in situ structural
 investigation using single crystal X-ray diffraction and X-ray photoelectron
 spectroscopy Sample: Getchell mine, Nevada; t = 12 hours Note: space group
 corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.2138/am.2005.1785
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.71
_cell_angle_gamma                90
_cell_length_a                   9.360
_cell_length_b                   13.573
_cell_length_c                   6.590
_cell_formula_units_Z            16
_cell_volume                     805.941
_database_code_amcsd             0003935
_exptl_crystal_density_diffrn    3.527
_cod_database_code               9010056
Light-induced degradation dynamics in realgar: in situ structural investigation using single crystal X-ray diffraction and X-ray photoelectron spectroscopy Sample: Getchell mine, Nevada; t = 18 hours Note: space group corrected
Kyono, A.; Kimata, M.; Hatta, T.; American Mineralogist 90 (2005) 1563–1570; doi:10.2138/am.2005.1785

data_9010057
_publ_section_title
;Light-induced degradation dynamics in realgar: in situ structural
 investigation using single crystal X-ray diffraction and X-ray photoelectron
 spectroscopy Sample: Getchell mine, Nevada; t = 18 hours Note: space group
 corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.2138/am.2005.1785
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.55
_cell_angle_gamma                90
_cell_length_a                   9.380
_cell_length_b                   13.569
_cell_length_c                   6.593
_cell_formula_units_Z            16
_cell_volume                     808.424
_database_code_amcsd             0003936
_exptl_crystal_density_diffrn    3.516
_cod_database_code               9010057
Light-induced degradation dynamics in realgar: in situ structural investigation using single crystal X-ray diffraction and X-ray photoelectron spectroscopy Sample: Getchell mine, Nevada; t = 24 hours Note: space group corrected
Kyono, A.; Kimata, M.; Hatta, T.; American Mineralogist 90 (2005) 1563–1570; doi:10.2138/am.2005.1785

data_9010058
_publ_section_title
;Light-induced degradation dynamics in realgar: in situ structural
 investigation using single crystal X-ray diffraction and X-ray photoelectron
 spectroscopy Sample: Getchell mine, Nevada; t = 24 hours Note: space group
 corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.2138/am.2005.1785
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.36
_cell_angle_gamma                90
_cell_length_a                   9.385
_cell_length_b                   13.570
_cell_length_c                   6.600
_cell_formula_units_Z            16
_cell_volume                     810.516
_database_code_amcsd             0003937
_exptl_crystal_density_diffrn    3.507
_cod_database_code               9010058
Site preference and local geometry of Sc in garnets: Part I. Multifarious mechanisms in the pyrope-grossular join Sample: prp
Oberti, R.; Quartieri, S.; Dalconi, M. C.; Boscherini, F.; Iezzi, G.; Boiocchi, M.; Eeckhout, S. G.; American Mineralogist 91 (2006) 1230–1239; doi:10.2138/am.2006.2037

data_9010059
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part I.
 Multifarious mechanisms in the pyrope-grossular join
 Sample: prp
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1230
_journal_page_last               1239
_journal_paper_doi               10.2138/am.2006.2037
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Mg2.85 O12 Sc0.3 Si2.85'
_chemical_name_mineral           Pyrope
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.4940
_cell_length_b                   11.4940
_cell_length_c                   11.4940
_cell_formula_units_Z            8
_cell_volume                     1518.496
_database_code_amcsd             0004180
_exptl_crystal_density_diffrn    3.576
_cod_original_formula_sum        'Mg2.85 Sc.3 Al2 Si2.85 O12'
_cod_database_code               9010059
Site preference and local geometry of Sc in garnets: Part I. Multifarious mechanisms in the pyrope-grossular join Sample: prp
Oberti, R.; Quartieri, S.; Dalconi, M. C.; Boscherini, F.; Iezzi, G.; Boiocchi, M.; Eeckhout, S. G.; American Mineralogist 91 (2006) 1230–1239; doi:10.2138/am.2006.2037

data_9010060
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part I.
 Multifarious mechanisms in the pyrope-grossular join
 Sample: prp
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1230
_journal_page_last               1239
_journal_paper_doi               10.2138/am.2006.2037
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al1.86 Ca2.85 O12 Sc0.44 Si2.85'
_chemical_name_mineral           Grossular
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.8830
_cell_length_b                   11.8830
_cell_length_c                   11.8830
_cell_formula_units_Z            8
_cell_volume                     1677.947
_database_code_amcsd             0004181
_exptl_crystal_density_diffrn    3.612
_cod_original_cell_volume        1677.948
_cod_original_formula_sum        'Ca2.85 Sc.44 Al1.86 Si2.85 O12'
_cod_database_code               9010060
Site preference and local geometry of Sc in garnets: Part II. The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join Sample: adr100
Quartieri, S.; Oberti, R.; Boiocchi, M.; Dalconi, M. C.; Boscherini, F.; Safonova, O.; Woodland, A. B.; American Mineralogist 91 (2006) 1240–1248; doi:10.2138/am.2006.2038

data_9010061
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr100
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1240
_journal_page_last               1248
_journal_paper_doi               10.2138/am.2006.2038
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Ca3 Fe2 O12 Si3'
_chemical_name_mineral           Andradite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0578
_cell_length_b                   12.0578
_cell_length_c                   12.0578
_cell_formula_units_Z            8
_cell_volume                     1753.090
_database_code_amcsd             0004182
_exptl_crystal_density_diffrn    3.851
_cod_original_formula_sum        'Ca3 Fe2 Si3 O12'
_cod_database_code               9010061
Site preference and local geometry of Sc in garnets: Part II. The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join Sample: adr90CaSc10
Quartieri, S.; Oberti, R.; Boiocchi, M.; Dalconi, M. C.; Boscherini, F.; Safonova, O.; Woodland, A. B.; American Mineralogist 91 (2006) 1240–1248; doi:10.2138/am.2006.2038

data_9010062
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr90CaSc10
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1240
_journal_page_last               1248
_journal_paper_doi               10.2138/am.2006.2038
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca3 Fe1.8 O12 Sc0.2 Si3'
_chemical_name_mineral           Andradite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0748
_cell_length_b                   12.0748
_cell_formula_units_Z            8
_cell_length_c                   12.0748
_cell_volume                     1760.515
_database_code_amcsd             0004183
_exptl_crystal_density_diffrn    3.818
_cod_original_formula_sum        'Ca3 (Fe1.8 Sc.2) Si3 O12'
_cod_database_code               9010062
Site preference and local geometry of Sc in garnets: Part II. The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join Sample: adr80CaSc20
Quartieri, S.; Oberti, R.; Boiocchi, M.; Dalconi, M. C.; Boscherini, F.; Safonova, O.; Woodland, A. B.; American Mineralogist 91 (2006) 1240–1248; doi:10.2138/am.2006.2038

data_9010063
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr80CaSc20
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1240
_journal_page_last               1248
_journal_paper_doi               10.2138/am.2006.2038
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca3 Fe1.6 O12 Sc0.4 Si3'
_chemical_name_mineral           Andradite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0938
_cell_length_b                   12.0938
_cell_formula_units_Z            8
_cell_length_c                   12.0938
_cell_volume                     1768.839
_database_code_amcsd             0004184
_exptl_crystal_density_diffrn    3.784
_cod_original_formula_sum        'Ca3 (Fe1.6 Sc.4) Si3 O12'
_cod_database_code               9010063
Site preference and local geometry of Sc in garnets: Part II. The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join Sample: adr70CaSc30
Quartieri, S.; Oberti, R.; Boiocchi, M.; Dalconi, M. C.; Boscherini, F.; Safonova, O.; Woodland, A. B.; American Mineralogist 91 (2006) 1240–1248; doi:10.2138/am.2006.2038

data_9010064
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr70CaSc30
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1240
_journal_page_last               1248
_journal_paper_doi               10.2138/am.2006.2038
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca3 Fe1.44 O12 Sc0.56 Si3'
_chemical_name_mineral           Andradite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.1128
_cell_length_b                   12.1128
_cell_formula_units_Z            8
_cell_length_c                   12.1128
_cell_volume                     1777.189
_database_code_amcsd             0004185
_exptl_crystal_density_diffrn    3.753
_cod_original_formula_sum        'Ca3 (Fe1.44 Sc.56) Si3 O12'
_cod_database_code               9010064
Site preference and local geometry of Sc in garnets: Part II. The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join Sample: adr50CaSc50
Quartieri, S.; Oberti, R.; Boiocchi, M.; Dalconi, M. C.; Boscherini, F.; Safonova, O.; Woodland, A. B.; American Mineralogist 91 (2006) 1240–1248; doi:10.2138/am.2006.2038

data_9010065
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr50CaSc50
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1240
_journal_page_last               1248
_journal_paper_doi               10.2138/am.2006.2038
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca3 Fe1.02 O12 Sc0.98 Si3'
_chemical_name_mineral           Andradite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.1493
_cell_length_b                   12.1493
_cell_formula_units_Z            8
_cell_length_c                   12.1493
_cell_volume                     1793.303
_database_code_amcsd             0004186
_exptl_crystal_density_diffrn    3.685
_cod_original_formula_sum        'Ca3 (Fe1.02 Sc.98) Si3 O12'
_cod_database_code               9010065
Site preference and local geometry of Sc in garnets: Part II. The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join Sample: adr30CaSc70
Quartieri, S.; Oberti, R.; Boiocchi, M.; Dalconi, M. C.; Boscherini, F.; Safonova, O.; Woodland, A. B.; American Mineralogist 91 (2006) 1240–1248; doi:10.2138/am.2006.2038

data_9010066
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr30CaSc70
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1240
_journal_page_last               1248
_journal_paper_doi               10.2138/am.2006.2038
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ca3Sc1.36Fe.64Si3O12
_chemical_formula_sum            'Ca3 Fe0.64 O12 Sc1.36 Si3'
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.1917
_cell_length_b                   12.1917
_cell_formula_units_Z            8
_cell_length_c                   12.1917
_cell_volume                     1812.144
_database_code_amcsd             0004187
_exptl_crystal_density_diffrn    3.617
_cod_original_formula_sum        'Ca3 (Sc1.36 Fe.64) Si3 O12'
_cod_database_code               9010066
_amcsd_formula_title             Ca3Sc1.36Fe.64Si3O12
Site preference and local geometry of Sc in garnets: Part II. The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join Sample: adr10CaSc90
Quartieri, S.; Oberti, R.; Boiocchi, M.; Dalconi, M. C.; Boscherini, F.; Safonova, O.; Woodland, A. B.; American Mineralogist 91 (2006) 1240–1248; doi:10.2138/am.2006.2038

data_9010067
_publ_section_title
;
 Site preference and local geometry of Sc in garnets: Part II.
 The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
 Sample: adr10CaSc90
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1240
_journal_page_last               1248
_journal_paper_doi               10.2138/am.2006.2038
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ca3Sc1.74Fe.26Si3O12
_chemical_formula_sum            'Ca3 Fe0.26 O12 Sc1.74 Si3'
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.2273
_cell_length_b                   12.2273
_cell_formula_units_Z            8
_cell_length_c                   12.2273
_cell_volume                     1828.065
_database_code_amcsd             0004188
_exptl_crystal_density_diffrn    3.555
_cod_original_formula_sum        'Ca3 (Sc1.74 Fe.26) Si3 O12'
_cod_database_code               9010067
_amcsd_formula_title             Ca3Sc1.74Fe.26Si3O12