LMucko/crystallography-open-database huggingface dataset:
The alkali-metal positions in Cs-Li beryl
Hawthorne, F. C.; Cerny, P.; The Canadian Mineralogist 15 (1977) 414–421; doi:

data_9004120
_publ_section_title
;
 The alkali-metal positions in Cs-Li beryl
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              414
_journal_page_last               421
_journal_volume                  15
_journal_year                    1977
_chemical_formula_sum
'Al2 Be2.613 Ca0.003 Cs0.134 H2 K0.033 Li0.436 Na0.313 O18.66 Rb0.006 Si5.958'
_chemical_name_mineral           Beryl
_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                   9.212
_cell_length_b                   9.212
_cell_length_c                   9.236
_cell_volume                     678.770
_database_code_amcsd             0005142
_exptl_crystal_density_diffrn    2.815
_cod_original_formula_sum
'Si5.958 Be2.613 Li.436 Al2 O18.66 Na.313 K.033 Rb.006 Ca.003 Cs.134 H2'
_cod_database_code               9004120
The crystal structure of the new mineral maricite, NaFePO4
Le Page, Y.; Donnay, G.; The Canadian Mineralogist 15 (1977) 518–521; doi:

data_9004121
_publ_section_title
;
 The crystal structure of the new mineral maricite, NaFePO4
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              518
_journal_page_last               521
_journal_volume                  15
_journal_year                    1977
_chemical_formula_sum            'Ca0.01 Fe0.9 Mg0.03 Mn0.06 Na O4 P'
_chemical_name_mineral           Maricite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.861
_cell_length_b                   8.987
_cell_length_c                   5.045
_cell_formula_units_Z            4
_cell_volume                     311.074
_database_code_amcsd             0005143
_exptl_crystal_density_diffrn    3.686
_cod_original_formula_sum        'Na (Fe.9 Mn.06 Mg.03 Ca.01) P O4'
_cod_database_code               9004121
A further refinement of the barite structure
Hill R J; The Canadian Mineralogist 15 (1977) 522–526; doi:

data_9004122
_publ_section_title
;
 A further refinement of the barite structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              522
_journal_page_last               526
_journal_volume                  15
_journal_year                    1977
_chemical_formula_sum            'Ba O4 S'
_chemical_name_mineral           Barite
_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                   8.8842
_cell_length_b                   5.4559
_cell_length_c                   7.1569
_cell_formula_units_Z            4
_cell_volume                     346.904
_cod_original_formula_sum        'Ba S O4'
_cod_database_code               9004122
_database_code_amcsd 0005144
Lindstromite, Cu3Pb3Bi7S15: Its space group and ordering scheme for metal atoms in the crystal structure
Horiuchi, H.; Wuensch, B. J.; The Canadian Mineralogist 15 (1977) 527–535; doi:

data_9004123
_publ_section_title
;
 Lindstromite, Cu3Pb3Bi7S15: Its space group and ordering scheme
 for metal atoms in the crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              527
_journal_page_last               535
_journal_volume                  15
_journal_year                    1977
_chemical_formula_sum            'Bi7 Cu3 Pb3 S15'
_chemical_name_mineral           Lindstromite
_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                   56.115
_cell_length_b                   11.5695
_cell_length_c                   4.001
_cell_formula_units_Z            4
_cell_volume                     2597.539
_database_code_amcsd             0005146
_exptl_crystal_density_diffrn    7.048
_cod_original_formula_sum        'Bi7 Pb3 Cu3 S15'
_cod_database_code               9004123
The crystal chemistry of the amphiboles. VII. Crystal structure and site chemistry of potassian ferri-taramite
Hawthorne, F. C.; Grundy, H. D.; The Canadian Mineralogist 16 (1978) 53–62; doi:

data_9004124
_publ_section_title
;
 The crystal chemistry of the amphiboles. VII. Crystal structure
 and site chemistry of potassian ferri-taramite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              53
_journal_page_last               62
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum
'Al1.84 Ca1.178 Fe3.736 H2 K0.494 Mg0.885 Mn0.185 Na1.582 O24 Si6.2 Ti0.186'
_chemical_name_mineral           Ferritaramite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.84
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.923
_cell_length_b                   18.134
_cell_length_c                   5.352
_cell_volume                     930.936
_database_code_amcsd             0005147
_exptl_crystal_density_diffrn    3.432
_cod_original_formula_sum
'Si6.2 Al1.84 Fe3.736 Mg.885 Ti.186 Mn.185 Ca1.178 Na1.582 K.494 O24 H2'
_cod_database_code               9004124
The crystal structure of landauite, Na[MnZn2(Ti,Fe)6Ti12]O38
Grey, I. E.; Gatehouse, B. M.; The Canadian Mineralogist 16 (1978) 63–68; doi:

data_9004125
_publ_section_title
;
 The crystal structure of landauite, Na[MnZn2(Ti,Fe)6Ti12]O38
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              63
_journal_page_last               68
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'Fe2.16 K0.15 Mn Na0.7 O38 Pb0.15 Ti15.84 Zn2'
_chemical_name_mineral           Landauite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                68.99
_cell_angle_beta                 68.99
_cell_angle_gamma                68.99
_cell_formula_units_Z            1
_cell_length_a                   9.152
_cell_length_b                   9.152
_cell_length_c                   9.152
_cell_volume                     644.342
_database_code_amcsd             0005148
_exptl_crystal_density_diffrn    4.448
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Na.7 K.15 Pb.15) Mn Zn2 Ti15.84 Fe2.16 O38'
_cod_database_code               9004125
Refinement of the crystal structure of hydroboracite
Sabelli, C.; Stoppioni, A.; The Canadian Mineralogist 16 (1978) 75–80; doi:

data_9004126
_publ_section_title
;
 Refinement of the crystal structure of hydroboracite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              75
_journal_page_last               80
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'B6 Ca H12 Mg O17'
_chemical_name_mineral           Hydroboracite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.59
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.769
_cell_length_b                   6.684
_cell_length_c                   8.235
_cell_volume                     632.222
_database_code_amcsd             0005149
_exptl_crystal_density_diffrn    2.171
_cod_original_formula_sum        'Mg Ca O17 B6 H12'
_cod_database_code               9004126
Caysichite: A double crankshaft chain structure
Mellini, M.; Merlino, S.; The Canadian Mineralogist 16 (1978) 81–88; doi:

data_9004127
_publ_section_title
;
 Caysichite: A double crankshaft chain structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              81
_journal_page_last               88
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'C3 H8.5 Ca1.5 O23 Si4 Y2.5'
_chemical_name_mineral           Caysichite-(Y)
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2c'
_symmetry_space_group_name_H-M   'C c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.27
_cell_length_b                   13.91
_cell_length_c                   9.73
_cell_volume                     1796.019
_database_code_amcsd             0005150
_exptl_crystal_density_diffrn    2.986
_cod_original_formula_sum        'Y2.5 Ca1.5 Si4 O23 C3 H8.5'
_cod_database_code               9004127
Kesterite, Cu2(Zn,Fe)SnS4, and stannite, Cu2(Fe,Zn)SnS4, structurally similar but distinct minerals
Hall, S. R.; Szymanski, J. T.; Stewart, J. M.; The Canadian Mineralogist 16 (1978) 131–137; doi:

data_9004128
_publ_section_title
;
 Kesterite, Cu2(Zn,Fe)SnS4, and stannite, Cu2(Fe,Zn)SnS4,
 structurally similar but distinct minerals
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              131
_journal_page_last               137
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'Cd0.01 Cu2 Fe0.28 S4 Sn Zn0.71'
_chemical_name_mineral           Kesterite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.427
_cell_length_b                   5.427
_cell_length_c                   10.871
_cell_volume                     320.176
_database_code_amcsd             0005151
_exptl_crystal_density_diffrn    4.535
_cod_original_formula_sum        'Cu2 Sn (Zn.71 Fe.28 Cd.01) S4'
_cod_database_code               9004128
Kesterite, Cu2(Zn,Fe)SnS4, and stannite, Cu2(Fe,Zn)SnS4, structurally similar but distinct minerals
Hall, S. R.; Szymanski, J. T.; Stewart, J. M.; The Canadian Mineralogist 16 (1978) 131–137; doi:

data_9004129
_publ_section_title
;
 Kesterite, Cu2(Zn,Fe)SnS4, and stannite, Cu2(Fe,Zn)SnS4,
 structurally similar but distinct minerals
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              131
_journal_page_last               137
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'Cd0.02 Cu2 Fe0.8 S4 Sn Zn0.18'
_chemical_name_mineral           Stannite
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.449
_cell_length_b                   5.449
_cell_length_c                   10.757
_cell_formula_units_Z            2
_cell_volume                     319.393
_database_code_amcsd             0005152
_exptl_crystal_density_diffrn    4.500
_cod_original_formula_sum        '(Fe.8 Zn.18 Cd.02) Sn Cu2 S4'
_cod_database_code               9004129
The crystal structure of cernyite, Cu2CdSnS4, a cadmium analogue of stannite Note: z-coordinate for S atom changed in order to reproduce bond lengths.
Szymanski, J. T.; The Canadian Mineralogist 16 (1978) 147–151; doi:

data_9004130
_publ_section_title
;
 The crystal structure of cernyite, Cu2CdSnS4, a cadmium analogue of stannite
 Note: z-coordinate for S atom changed in order to reproduce bond lengths.
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              147
_journal_page_last               151
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'Cd0.37 Cu2 Fe0.29 Mn0.01 S4 Sn Zn0.33'
_chemical_name_mineral           Cernyite
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.487
_cell_length_b                   5.487
_cell_length_c                   10.848
_cell_formula_units_Z            2
_cell_volume                     326.603
_database_code_amcsd             0005153
_exptl_crystal_density_diffrn    4.616
_cod_original_formula_sum        '(Cd.37 Zn.33 Fe.29 Mn.01) Sn Cu2 S4'
_cod_database_code               9004130
A crystal-structure refinement of libethenite
Cordsen, A.; The Canadian Mineralogist 16 (1978) 153–157; doi:

data_9004131
_publ_section_title
;
 A crystal-structure refinement of libethenite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              153
_journal_page_last               157
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'Cu2 H O5 P'
_chemical_name_mineral           Libethenite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.062
_cell_length_b                   8.384
_cell_length_c                   5.881
_cell_volume                     397.507
_database_code_amcsd             0005154
_exptl_crystal_density_diffrn    3.995
_cod_original_formula_sum        'Cu2 P O5 H'
_cod_database_code               9004131
The crystal chemistry of the amphiboles. VIII. The crystal structure and site chemistry of fluor-riebeckite
Hawthorne, F. C.; The Canadian Mineralogist 16 (1978) 187–194; doi:

data_9004132
_publ_section_title
;
 The crystal chemistry of the amphiboles.
 VIII. The crystal structure and site chemistry of fluor-riebeckite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              187
_journal_page_last               194
_journal_volume                  16
_journal_year                    1978
_chemical_compound_source        'Pikes Peak, Colorado, USA'
_chemical_formula_sum
;Al0.354 Ca0.014 F1.253 Fe4.36 H0.892 K0.29 Li0.344 Mn0.182 Na2.024 O22.892
 Si7.76
;
_chemical_name_mineral           Riebeckite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.68
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.811
_cell_length_b                   18.013
_cell_length_c                   5.326
_cell_volume                     914.539
_database_code_amcsd             0005155
_exptl_crystal_density_diffrn    3.387
_cod_original_formula_sum
'Na2.024 K.29 Ca.014 Li.344 Mn.182 Fe4.36 Al.354 Si7.76 O22.892 F1.253 H.892'
_cod_database_code               9004132
Bornite (Cu5FeS4): Stability and crystal structure of the intermediate form Sample: T = 185 degree C
Kanazawa, Y.; Koto, K.; Morimoto, N.; The Canadian Mineralogist 16 (1978) 397–404; doi:

data_9004133
_publ_section_title
;
 Bornite (Cu5FeS4): Stability and crystal structure of the intermediate form
 Sample: T = 185 degree C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              397
_journal_page_last               404
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'Cu1.25 Fe0.25 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_length_a                   10.9806
_cell_length_b                   10.9806
_cell_length_c                   10.9806
_cell_formula_units_Z            32
_cell_volume                     1323.970
_database_code_amcsd             0005156
_diffrn_ambient_temperature      458.15
_exptl_crystal_density_diffrn    5.035
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Cu1.25 Fe.25 S'
_cod_database_code               9004133
Orthopinakiolite, Me2.95O2[BO3]: its crystal structure and relationship to pinakiolite, Me2.90O2[BO3] Note: z-coordinate of O9 changed. y-coordinate of M7* changed.
Takeuchi, Y.; Haga, N.; Kato, T.; Miura, Y.; The Canadian Mineralogist 16 (1978) 475–485; doi:

data_9004134
_publ_section_title
;
 Orthopinakiolite, Me2.95O2[BO3]: its crystal structure
 and relationship to pinakiolite, Me2.90O2[BO3]
 Note: z-coordinate of O9 changed. y-coordinate of M7* changed.
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              475
_journal_page_last               485
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'B8 Fe1.76 Mg11.384 Mn10.446 O40'
_chemical_name_mineral           Orthopinakiolite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.357
_cell_length_b                   12.591
_cell_length_c                   6.068
_cell_formula_units_Z            2
_cell_volume                     1402.515
_database_code_amcsd             0005157
_exptl_crystal_density_diffrn    3.967
_cod_original_formula_sum        'Mn10.446 Mg11.384 Fe1.76 B8 O40'
_cod_database_code               9004134
The crystal chemistry of the amphiboles. X. Refinement of the crystal structure of ferroglaucophane and an ideal polyhedral model for clinoamphiboles
Hawthorne, F. C.; The Canadian Mineralogist 17 (1979) 1–10; doi:

data_9004135
_publ_section_title
;
 The crystal chemistry of the amphiboles. X. Refinement of the crystal
 structure of ferroglaucophane and an ideal polyhedral model for
 clinoamphiboles
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1
_journal_page_last               10
_journal_volume                  17
_journal_year                    1979
_chemical_formula_sum
'Al1.902 Ca0.15 Fe2.277 Mg1.031 Na1.72 O24 Si7.92'
_chemical_name_mineral           Ferroglaucophane
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.47
_cell_angle_gamma                90
_cell_length_a                   9.587
_cell_length_b                   17.832
_cell_length_c                   5.315
_cell_formula_units_Z            2
_cell_volume                     883.633
_database_code_amcsd             0005158
_exptl_crystal_density_diffrn    3.215
_cod_original_formula_sum
'O24 Si7.92 Al1.902 Fe2.277 Mg1.031 Na1.72 Ca.15'
_cod_database_code               9004135
Sulfate disorder in scapolite
Peterson, R. C.; Donnay, G.; Le Page, Y.; The Canadian Mineralogist 17 (1979) 53–61; doi:

data_9004136
_publ_section_title
;
 Sulfate disorder in scapolite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              53
_journal_page_last               61
_journal_volume                  17
_journal_year                    1979
_chemical_formula_sum
'C0.68 Al3.28 Ca2.92 Cl0.03 Na0.92 O26.24 S0.29 Si2.36'
_chemical_name_mineral           Scapolite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.158
_cell_length_b                   12.158
_cell_length_c                   7.573
_cell_formula_units_Z            2
_cell_volume                     1119.418
_database_code_amcsd             0005159
_exptl_crystal_density_diffrn    2.170
_cod_original_formula_sum
'Ca2.92 Na.92 Si2.36 Al3.28 O26.24 C.68 S.29 Cl.03'
_cod_database_code               9004136
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the crystal structures of rutile and brookite at high temperature Sample at 25 degrees C
Meagher, E. P.; Lager, G. A.; The Canadian Mineralogist 17 (1979) 77–85; doi:

data_9004137
_publ_section_title
;
 Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
 of the crystal structures of rutile and brookite at high temperature
 Sample at 25 degrees C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              77
_journal_page_last               85
_journal_volume                  17
_journal_year                    1979
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Brookite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.174
_cell_length_b                   5.449
_cell_length_c                   5.138
_cell_volume                     256.844
_database_code_amcsd             0005160
_exptl_crystal_density_diffrn    4.131
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9004137
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the crystal structures of rutile and brookite at high temperature Sample at 280 degrees C
Meagher, E. P.; Lager, G. A.; The Canadian Mineralogist 17 (1979) 77–85; doi:

data_9004138
_publ_section_title
;
 Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
 of the crystal structures of rutile and brookite at high temperature
 Sample at 280 degrees C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              77
_journal_page_last               85
_journal_volume                  17
_journal_year                    1979
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Brookite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.175
_cell_length_b                   5.459
_cell_length_c                   5.149
_cell_formula_units_Z            8
_cell_volume                     257.894
_database_code_amcsd             0005161
_exptl_crystal_density_diffrn    4.115
_cod_original_cell_volume        257.895
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9004138