LMucko/crystallography-open-database huggingface dataset:
Powder neutron-diffraction studies of clinopyroxenes. I. The crystal structure and thermoelastic properties of jadeite between 1.5 and 270 K
Knight, K. S.; Price, G. D.; The Canadian Mineralogist 46 (2008) 1593–1622; doi:10.3749/canmin.46.6.1593

data_9013376
_publ_section_title
;Powder neutron-diffraction studies of clinopyroxenes. I. The crystal
 structure and thermoelastic properties of jadeite between 1.5 and 270 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1593
_journal_page_last               1622
_journal_paper_doi               10.3749/canmin.46.6.1593
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Hweka and Mamon mining district, Burma'
_chemical_formula_structural     NaAl(Si2O6)
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.5710
_cell_angle_gamma                90
_cell_length_a                   9.42137
_cell_length_b                   8.56264
_cell_length_c                   5.22269
_cell_formula_units_Z            4
_cell_volume                     401.666
_database_code_amcsd             0006267
_diffrn_ambient_temperature      231.6
_exptl_crystal_density_diffrn    3.343
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9013376
Powder neutron-diffraction studies of clinopyroxenes. I. The crystal structure and thermoelastic properties of jadeite between 1.5 and 270 K
Knight, K. S.; Price, G. D.; The Canadian Mineralogist 46 (2008) 1593–1622; doi:10.3749/canmin.46.6.1593

data_9013377
_publ_section_title
;Powder neutron-diffraction studies of clinopyroxenes. I. The crystal
 structure and thermoelastic properties of jadeite between 1.5 and 270 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1593
_journal_page_last               1622
_journal_paper_doi               10.3749/canmin.46.6.1593
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Hweka and Mamon mining district, Burma'
_chemical_formula_structural     NaAl(Si2O6)
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.5710
_cell_angle_gamma                90
_cell_length_a                   9.42179
_cell_length_b                   8.56318
_cell_length_c                   5.22285
_cell_formula_units_Z            4
_cell_volume                     401.722
_database_code_amcsd             0006268
_diffrn_ambient_temperature      240.6
_exptl_crystal_density_diffrn    3.342
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9013377
Powder neutron-diffraction studies of clinopyroxenes. I. The crystal structure and thermoelastic properties of jadeite between 1.5 and 270 K
Knight, K. S.; Price, G. D.; The Canadian Mineralogist 46 (2008) 1593–1622; doi:10.3749/canmin.46.6.1593

data_9013378
_publ_section_title
;Powder neutron-diffraction studies of clinopyroxenes. I. The crystal
 structure and thermoelastic properties of jadeite between 1.5 and 270 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1593
_journal_page_last               1622
_journal_paper_doi               10.3749/canmin.46.6.1593
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Hweka and Mamon mining district, Burma'
_chemical_formula_structural     NaAl(Si2O6)
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.5710
_cell_angle_gamma                90
_cell_length_a                   9.42222
_cell_length_b                   8.56375
_cell_length_c                   5.22302
_cell_formula_units_Z            4
_cell_volume                     401.780
_database_code_amcsd             0006269
_diffrn_ambient_temperature      249.8
_exptl_crystal_density_diffrn    3.342
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9013378
Powder neutron-diffraction studies of clinopyroxenes. I. The crystal structure and thermoelastic properties of jadeite between 1.5 and 270 K
Knight, K. S.; Price, G. D.; The Canadian Mineralogist 46 (2008) 1593–1622; doi:10.3749/canmin.46.6.1593

data_9013379
_publ_section_title
;Powder neutron-diffraction studies of clinopyroxenes. I. The crystal
 structure and thermoelastic properties of jadeite between 1.5 and 270 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1593
_journal_page_last               1622
_journal_paper_doi               10.3749/canmin.46.6.1593
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Hweka and Mamon mining district, Burma'
_chemical_formula_structural     NaAl(Si2O6)
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.5710
_cell_angle_gamma                90
_cell_length_a                   9.42266
_cell_length_b                   8.56432
_cell_length_c                   5.22320
_cell_formula_units_Z            4
_cell_volume                     401.839
_database_code_amcsd             0006270
_diffrn_ambient_temperature      259.1
_exptl_crystal_density_diffrn    3.341
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9013379
Powder neutron-diffraction studies of clinopyroxenes. I. The crystal structure and thermoelastic properties of jadeite between 1.5 and 270 K
Knight, K. S.; Price, G. D.; The Canadian Mineralogist 46 (2008) 1593–1622; doi:10.3749/canmin.46.6.1593

data_9013380
_publ_section_title
;Powder neutron-diffraction studies of clinopyroxenes. I. The crystal
 structure and thermoelastic properties of jadeite between 1.5 and 270 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1593
_journal_page_last               1622
_journal_paper_doi               10.3749/canmin.46.6.1593
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Hweka and Mamon mining district, Burma'
_chemical_formula_structural     NaAl(Si2O6)
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.5710
_cell_angle_gamma                90
_cell_length_a                   9.42310
_cell_length_b                   8.56490
_cell_length_c                   5.22337
_cell_formula_units_Z            4
_cell_volume                     401.898
_database_code_amcsd             0006271
_diffrn_ambient_temperature      268.3
_exptl_crystal_density_diffrn    3.341
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9013380
Panichiite, natural ammonium hexachlorostannate(IV), (NH4)2SnCl6, from La Fossa crater, Vulcano, Aeolian Islands, Italy
Demartin, F.; Campostrini, I.; Gramaccioli, C. M.; The Canadian Mineralogist 47 (2009) 367–372; doi:10.3749/canmin.47.2.367

data_9013381
_publ_section_title
;
 Panichiite, natural ammonium hexachlorostannate(IV), (NH4)2SnCl6,
 from La Fossa crater, Vulcano, Aeolian Islands, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              367
_journal_page_last               372
_journal_paper_doi               10.3749/canmin.47.2.367
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'Cl6 H8 N2 Sn'
_chemical_name_mineral           Panichiite
_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_length_a                   10.064
_cell_length_b                   10.064
_cell_length_c                   10.064
_cell_formula_units_Z            4
_cell_volume                     1019.323
_database_code_amcsd             0006286
_exptl_crystal_density_diffrn    2.395
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Sn Cl6 N2 H8'
_cod_database_code               9013381
Steropesite, Tl3BiCl6, a new thallium bismuth chloride from La Fossa crater, Vulcano, Aeolian Islands, Italy Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
Demartin, F.; Gramaccioli, C. M.; Campostrini, I.; The Canadian Mineralogist 47 (2009) 373–380; doi:10.3749/canmin.47.2.373

data_9013382
_publ_section_title
;Steropesite, Tl3BiCl6, a new thallium bismuth chloride from La Fossa crater,
 Vulcano, Aeolian Islands, Italy Locality: La Fossa crater, Vulcano, Aeolian
 Islands, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              373
_journal_page_last               380
_journal_paper_doi               10.3749/canmin.47.2.373
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'Bi Br0.558 Cl5.322 Tl3'
_chemical_name_mineral           Steropesite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.11
_cell_angle_gamma                90
_cell_length_a                   26.686
_cell_length_b                   15.127
_cell_length_c                   13.014
_cell_formula_units_Z            16
_cell_volume                     4993.231
_database_code_amcsd             0006287
_exptl_crystal_density_diffrn    5.616
_cod_original_formula_sum        'Tl3 Bi Cl5.322 Br.558'
_cod_database_code               9013382
Parameterization of the crystal structures of centerosymmetric zone-boundary-tilted perovskites: An analysis in terms of symmetry-adapted basis-vecotrs of the cubic aristotype phase
Knight, K. S.; The Canadian Mineralogist 47 (2009) 381–400; doi:10.3749/canmin.47.2.381

data_9013383
_publ_section_title
;
 Parameterization of the crystal structures of centerosymmetric
 zone-boundary-tilted perovskites: An analysis in terms of symmetry-adapted
 basis-vecotrs of the cubic aristotype phase
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              381
_journal_page_last               400
_journal_paper_doi               10.3749/canmin.47.2.381
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum            'Ca O3 Ti'
_chemical_name_mineral           Perovskite
_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                   5.38095
_cell_length_b                   5.43710
_cell_length_c                   7.64208
_cell_formula_units_Z            4
_cell_volume                     223.583
_database_code_amcsd             0006288
_exptl_crystal_density_diffrn    4.039
_cod_original_formula_sum        'Ca Ti O3'
_cod_database_code               9013383
Crystal chemical and structural characterization of an Mg-rich osumilite from Vesuvius volcano (Italy) Locality: Vesuvius volcano, Italy
Balassone, G.; Mormone, A.; Rossi, M.; Bernardi, A.; Fisch, M.; Armbruster, T.; Malsy, K.; Berger, A.; European Journal of Mineralogy 20 (2008) 713–720; doi:10.1127/0935-1221/2008/0020-1839

data_9013384
_publ_section_title
;Crystal chemical and structural characterization of an Mg-rich osumilite from
 Vesuvius volcano (Italy) Locality: Vesuvius volcano, Italy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              713
_journal_page_last               720
_journal_paper_doi               10.1127/0935-1221/2008/0020-1839
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'Vesuvius volcano, Italy'
_chemical_formula_sum
'Al2.901 Fe0.113 K0.811 Mg1.986 Na0.052 O30 Si12'
_chemical_name_mineral           Osumilite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0946
_cell_length_b                   10.0946
_cell_length_c                   14.3311
_cell_volume                     1264.703
_database_code_amcsd             0007263
_exptl_crystal_density_diffrn    2.581
_cod_original_cell_volume        1264.702
_cod_original_formula_sum        'K.811 Na.052 Al2.901 Fe.113 Mg1.986 Si12 O30'
_cod_database_code               9013384
Tetrahedrally coordinated boron in Al-rich tourmaline and its relationship to the pressure-temperature conditions of formation Note: O5 and O6 z-coordinates changed to match reported bond lengths
Ertl, A.; Tillmanns, E.; Ntaflos, T.; Francis, C.; Giester, G.; Korner, W.; Hughes, J. M.; Lengauer, C.; Prem, M.; European Journal of Mineralogy 20 (2008) 881–888; doi:10.1127/0935-1221/2008/0020-1869

data_9013385
_publ_section_title
;
 Tetrahedrally coordinated boron in Al-rich tourmaline and its relationship
 to the pressure-temperature conditions of formation
 Note: O5 and O6 z-coordinates changed to match reported bond lengths
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              881
_journal_page_last               888
_journal_paper_doi               10.1127/0935-1221/2008/0020-1869
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source
'Sahatany Pegmatite Field, Manjaka, Sahatany Valley, Madagascar'
_chemical_formula_sum
'Al8.001 B3.39 Ca0.09 Fe0.009 H6.6 Li0.9 Mn0.09 Na0.53 O31 Si5.61'
_chemical_name_mineral           Elbaite
_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                   15.777
_cell_length_b                   15.777
_cell_length_c                   7.086
_cell_volume                     1527.498
_database_code_amcsd             0007264
_exptl_crystal_density_diffrn    3.066
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.53 Ca.09 Al8.001 Li.9 Mn.09 Fe.009 B3.39 Si5.61 O31 H6.6'
_cod_database_code               9013385
Boromullite, Al9BSi2O19, a new mineral from granulite-facies metapelites, Mount Safford, central Australia: a natural analogue of a synthetic "boron-mullite" Locality: Mount Safford, central Australia
Buick, I. S.; Grew, E. S.; Armbruster, T.; Medenbach, O.; Yates, M.; Bebout, G.; Clarke, G.; European Journal of Mineralogy 20 (2008) 935–950; doi:10.1127/0935-1221/2008/0020-1809

data_9013386
_publ_section_title
;Boromullite, Al9BSi2O19, a new mineral from granulite-facies metapelites,
 Mount Safford, central Australia: a natural analogue of a synthetic
 "boron-mullite" Locality: Mount Safford, central Australia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              935
_journal_page_last               950
_journal_paper_doi               10.1127/0935-1221/2008/0020-1809
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'Mount Safford, central Australia'
_chemical_formula_sum            'Al4.5 B0.5 O9.5 Si'
_chemical_name_mineral           Boromullite
_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                   5.7168
_cell_length_b                   15.023
_cell_length_c                   7.675
_cell_formula_units_Z            4
_cell_volume                     659.156
_database_code_amcsd             0007265
_exptl_crystal_density_diffrn    3.093
_cod_original_formula_sum        'Al4.5 B.5 Si O9.5'
_cod_database_code               9013386
A new natural phase in the system Mg2SiO4-Mg2BO3F-Mg2BO3(OH): composition, paragenesis and structure of OH-dominant pertsevite
Galuskina, I. O.; Kadiyski, M.; Armbruster, T.; Galuskin, E. V.; Pertsev, N. N.; Dzierzanowski, P.; Wrzalik, R.; European Journal of Mineralogy 20 (2008) 951–964; doi:10.1127/0935-1221/2008/0020-1821

data_9013387
_publ_section_title
;
 A new natural phase in the system Mg2SiO4-Mg2BO3F-Mg2BO3(OH): composition,
 paragenesis and structure of OH-dominant pertsevite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              951
_journal_page_last               964
_journal_paper_doi               10.1127/0935-1221/2008/0020-1821
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'East Vekhoyan'ye region, northern Siberia'
_chemical_formula_sum            'B3.112 Mg8 O16.026 Si1.028'
_chemical_name_mineral           Pertsevite-(OH)
_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                   20.494
_cell_length_b                   11.890
_cell_length_c                   4.5880
_cell_formula_units_Z            4
_cell_volume                     1117.975
_database_code_amcsd             0007266
_exptl_crystal_density_diffrn    3.050
_cod_original_formula_sum        'Mg8 B3.112 Si1.028 O16.026'
_cod_database_code               9013387
Johachidolite, CaAl[B3O7], a mineralogical and structural peculiarity
Kadiyski, M.; Armbruster, T.; Gunther, D.; Reusser, E.; Peretti, A.; European Journal of Mineralogy 20 (2008) 965–973; doi:10.1127/0935-1221/2008/0020-1824

data_9013388
_publ_section_title
;
 Johachidolite, CaAl[B3O7], a mineralogical and structural peculiarity
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              965
_journal_page_last               973
_journal_paper_doi               10.1127/0935-1221/2008/0020-1824
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'Mogok district, Myanmar'
_chemical_formula_structural     CaAlB3O7
_chemical_formula_sum            'Al B3 Ca O7'
_chemical_name_mineral           Johachidolite
_space_group_IT_number           67
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.967
_cell_length_b                   11.723
_cell_length_c                   4.3718
_cell_volume                     408.314
_database_code_amcsd             0007267
_exptl_crystal_density_diffrn    3.440
_cod_original_formula_sum        'Ca Al B3 O7'
_cod_database_code               9013388
The crystal-chemistry of aenigmatite revisited: electron microprobe data, structure refinement and Mossbauer spectroscopy of aenigmatite from Vesteroya (Norway)
Grew, E. S.; Halenius, U.; Pasero, M.; European Journal of Mineralogy 20 (2008) 983–991; doi:10.1127/0935-1221/2008/0020-1854

data_9013389
_publ_section_title
;
 The crystal-chemistry of aenigmatite revisited: electron microprobe data,
 structure refinement and Mossbauer spectroscopy of aenigmatite from
 Vesteroya (Norway)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              983
_journal_page_last               991
_journal_paper_doi               10.1127/0935-1221/2008/0020-1854
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'Vesteroya, Vestfold District, Norway'
_chemical_formula_sum
'Ca0.129 Fe4.759 Mg0.327 Na1.871 O20 Si5.914 Ti'
_chemical_name_mineral           Aenigmatite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.107
_cell_angle_beta                 96.610
_cell_angle_gamma                125.398
_cell_length_a                   10.415
_cell_length_b                   10.840
_cell_length_c                   8.931
_cell_formula_units_Z            2
_cell_volume                     746.778
_database_code_amcsd             0007269
_exptl_crystal_density_diffrn    3.806
_cod_original_formula_sum
'Fe4.759 Mg.327 Ti Na1.871 Ca.129 Si5.914 O20'
_cod_database_code               9013389
The crystal structure of sursassite from the Lienne Valley, Stavelot Massif, Belgium
Hatert, F.; Fransolet, A. M.; Wouters, J.; Bernhardt, H. J.; European Journal of Mineralogy 20 (2008) 993–998; doi:10.1127/0935-1221/2008/0020-1890

data_9013390
_publ_section_title
;
 The crystal structure of sursassite from the Lienne Valley,
 Stavelot Massif, Belgium
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              993
_journal_page_last               998
_journal_paper_doi               10.1127/0935-1221/2008/0020-1890
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'Lienne syncline, Stravelot Massif, Belgium'
_chemical_formula_sum            'Al2.89 Ca0.21 H3 Mn1.9 O14 Si3'
_chemical_name_mineral           Sursassite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.91
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.697
_cell_length_b                   5.787
_cell_length_c                   9.769
_cell_volume                     465.133
_database_code_amcsd             0007270
_exptl_crystal_density_diffrn    3.585
_cod_original_formula_sum        'Mn1.9 Ca.21 Al2.89 Si3 O14 H3'
_cod_database_code               9013390