LMucko/crystallography-open-database huggingface dataset:
Full analysis of feldspar texture and crystal structure by combining X-ray and electron techniques : K-feldspar sample 45
Balic-Zunic, T.; Piazolo, S.; Katerinopoulou, A.; Schmith, J.H.; American Mineralogist 98 (2013) 41–52; doi:10.2138/am.2013.4124

data_1557001
_publ_section_title
;
 Full analysis of feldspar texture and crystal structure by combining
 X-ray and electron techniques : K-feldspar sample 45
;
_journal_name_full               'American Mineralogist'
_journal_page_first              41
_journal_page_last               52
_journal_paper_doi               10.2138/am.2013.4124
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Al0.99 K Na0.04 O8 Si3'
_chemical_name_common            K1.00Na0.04Al0.99Si3.00O8
_chemical_name_mineral           K-feldspar
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_cell_angle_alpha                90.512(13)
_cell_angle_beta                 115.914(7)
_cell_angle_gamma                87.711(11)
_cell_formula_units_Z            4
_cell_length_a                   8.585(2)
_cell_length_b                   12.979(4)
_cell_length_c                   7.2282(18)
_cell_volume                     723.8(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            K-feldspar-45.cif
_cod_data_source_block           K-feldspar-45
_cod_depositor_comments
'One of site names was wrong, and is corrected.'
_cod_original_formula_sum        'K1.00 Na0.04 Al0.99 Si3.00 O8'
_cod_database_code               1557001
H/D isotope effects in brucite at low temperatures : At 20 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557002
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 20 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 20 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14291(8)
_cell_length_b                   3.14291(8)
_cell_length_c                   4.72398(14)
_cell_volume                     40.4113(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      20
_cod_data_source_file            bruciteD-20K.cif
_cod_data_source_block           brucite-20K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557002
H/D isotope effects in brucite at low temperatures : At 30 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557003
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 30 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 30 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14289(8)
_cell_length_b                   3.14289(8)
_cell_length_c                   4.72413(14)
_cell_volume                     40.4120(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      30
_cod_data_source_file            bruciteD-30K.cif
_cod_data_source_block           brucite-30K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557003
H/D isotope effects in brucite at low temperatures : At 40 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557004
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 40 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 40 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14282(8)
_cell_length_b                   3.14282(8)
_cell_length_c                   4.72430(14)
_cell_volume                     40.4117(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      40
_cod_data_source_file            bruciteD-40K.cif
_cod_data_source_block           brucite-40K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557004
H/D isotope effects in brucite at low temperatures : At 50 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557005
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 50 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 50 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14287(8)
_cell_length_b                   3.14287(8)
_cell_length_c                   4.72506(14)
_cell_volume                     40.4195(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      50
_cod_data_source_file            bruciteD-50K.cif
_cod_data_source_block           brucite-50K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557005
H/D isotope effects in brucite at low temperatures : At 60 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557006
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 60 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 60 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14310(8)
_cell_length_b                   3.14310(8)
_cell_length_c                   4.72562(14)
_cell_volume                     40.4302(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      60
_cod_data_source_file            bruciteD-60K.cif
_cod_data_source_block           brucite-60K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557006
H/D isotope effects in brucite at low temperatures : At 70 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557007
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 70 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 70 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14297(8)
_cell_length_b                   3.14297(8)
_cell_length_c                   4.72640(15)
_cell_volume                     40.4335(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      70
_cod_data_source_file            bruciteD-70K.cif
_cod_data_source_block           brucite-70K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557007
H/D isotope effects in brucite at low temperatures : At 80 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557008
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 80 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 80 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14312(8)
_cell_length_b                   3.14312(8)
_cell_length_c                   4.72688(15)
_cell_volume                     40.4415(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      80
_cod_data_source_file            bruciteD-80K.cif
_cod_data_source_block           brucite-80K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557008
H/D isotope effects in brucite at low temperatures : At 90 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557009
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 90 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 90 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14311(8)
_cell_length_b                   3.14311(8)
_cell_length_c                   4.72770(15)
_cell_volume                     40.4482(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      90
_cod_data_source_file            bruciteD-90K.cif
_cod_data_source_block           brucite-90K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557009
H/D isotope effects in brucite at low temperatures : At 100 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557010
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 100 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 100 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14294(8)
_cell_length_b                   3.14294(8)
_cell_length_c                   4.72821(15)
_cell_volume                     40.4482(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      100
_cod_data_source_file            bruciteD-100K.cif
_cod_data_source_block           brucite-100K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557010
H/D isotope effects in brucite at low temperatures : At 120 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557011
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 120 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 120 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14304(8)
_cell_length_b                   3.14304(8)
_cell_length_c                   4.72980(15)
_cell_volume                     40.4644(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      120
_cod_data_source_file            bruciteD-120K.cif
_cod_data_source_block           brucite-120K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557011
H/D isotope effects in brucite at low temperatures : At 150 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557012
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 150 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 150 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14330(8)
_cell_length_b                   3.14330(8)
_cell_length_c                   4.73246(15)
_cell_volume                     40.4939(19)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      150
_cod_data_source_file            bruciteD-150K.cif
_cod_data_source_block           brucite-150K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557012
H/D isotope effects in brucite at low temperatures : At 200 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557013
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 200 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 200 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14385(9)
_cell_length_b                   3.14385(9)
_cell_length_c                   4.73856(17)
_cell_volume                     40.560(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      200
_cod_data_source_file            bruciteD-200K.cif
_cod_data_source_block           brucite-200K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557013
H/D isotope effects in brucite at low temperatures : At 295 K
Chakoumakos, B.C.; Horita, J.; Garlea, V.O.; American Mineralogist 98 (2013) 1–6; doi:10.2138/am.2013.4202

data_1557014
_publ_section_title
;
 H/D isotope effects in brucite at low temperatures : At 295 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2138/am.2013.4202
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'D1.96 H0.04 Mg O2'
_chemical_name_common            Mg[O(D0.98H0.02)]2
_chemical_name_mineral           'deuterated brucite at 295 K'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.14597(10)
_cell_length_b                   3.14597(10)
_cell_length_c                   4.75387(19)
_cell_volume                     40.746(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      295
_cod_data_source_file            bruciteD-295K.cif
_cod_data_source_block           brucite-295K
_cod_original_formula_sum        'Mg1.0 O2.0 D1.96 H0.04'
_cod_database_code               1557014
Terrywallaceite, AgPb(Sb,Bi)3S6, isotypic with gustavite, a new mineral from in a Herminia, Julcani Mining District, Huancavelica, Peru
Yang, H.; Downs, R.T.; Evans, S.H.; Pinch, W.W.; American Mineralogist 98 (2013) 1310–1314; doi:10.2138/am.2013.4423

data_1557015
_publ_section_title
;
 Terrywallaceite, AgPb(Sb,Bi)3S6, isotypic with gustavite, a new mineral
 from in a Herminia, Julcani Mining District, Huancavelica, Peru
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1310
_journal_page_last               1314
_journal_paper_doi               10.2138/am.2013.4423
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Ag1.02 As0.06 Bi1.47 Pb0.87 S5.94 Sb1.54'
_chemical_name_common            Ag1.02Pb0.87(Sb1.54Bi1.47)(S5.94As0.06)
_chemical_name_mineral           terrywallaceite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.519(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9764(4)
_cell_length_b                   19.351(1)
_cell_length_c                   8.3870(4)
_cell_volume                     1079.73(10)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            terrywallaceite.cif
_cod_data_source_block           terrywallaceite
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ag1.02 Pb0.87 Sb1.54 Bi1.47 S5.94 As0.06'
_cod_database_code               1557015
Crystal and Molecular Structure of trans-Chlorobis(triphenylphosphine)(2-thienyl) Platinum(II)
Oilunkaniemi, Raija; Niiranen, Marjaana; Laitinen, Risto S.; Ahlgren, Markku; Pursiainen, Jouni; Acta Chemica Scandinavica 52 (1998) 1068–1070; doi:10.3891/acta.chem.scand.52-1068

data_1557017
_publ_section_title
;
 Crystal and Molecular Structure of
 trans-Chlorobis(triphenylphosphine)(2-thienyl) Platinum(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1068
_journal_page_last               1070
_journal_paper_doi               10.3891/acta.chem.scand.52-1068
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C40 H33 Cl P2 Pt S'
_chemical_formula_weight         838.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.44(3)
_cell_angle_beta                 115.00(3)
_cell_angle_gamma                108.81(3)
_cell_formula_units_Z            2
_cell_length_a                   12.139(2)
_cell_length_b                   12.706(3)
_cell_length_c                   13.335(3)
_cell_volume                     1739.5(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.290
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             828
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7982
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1258
_cod_data_source_file            Acta-Chem-Scand-1998-52-1068.cif
_cod_data_source_block           1
_cod_original_cell_volume        1739.5(6)
_cod_database_code               1557017