LMucko/crystallography-open-database huggingface dataset:
High-pressure structural behaviour of scolecite Sample: P = .0001 GPa
Comodi, P.; Gatta, G. D.; Zanazzi, P. F.; European Journal of Mineralogy 14 (2002) 567–574; doi:10.1127/0935-1221/2002/0014-0567

data_9005545
_publ_section_title
;
 High-pressure structural behaviour of scolecite
 Sample: P = .0001 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              567
_journal_page_last               574
_journal_paper_doi               10.1127/0935-1221/2002/0014-0567
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_name_mineral           Scolecite
_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                 109.95
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.533
_cell_length_b                   19.030
_cell_length_c                   9.830
_cell_volume                     1148.758
_database_code_amcsd             0006933
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.269
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               9005545
High-pressure structural behaviour of scolecite Sample: P = 1.77 GPa
Comodi, P.; Gatta, G. D.; Zanazzi, P. F.; European Journal of Mineralogy 14 (2002) 567–574; doi:10.1127/0935-1221/2002/0014-0567

data_9005546
_publ_section_title
;
 High-pressure structural behaviour of scolecite
 Sample: P = 1.77 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              567
_journal_page_last               574
_journal_paper_doi               10.1127/0935-1221/2002/0014-0567
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_name_mineral           Scolecite
_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                 109.79
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.471
_cell_length_b                   18.804
_cell_length_c                   9.723
_cell_volume                     1113.227
_database_code_amcsd             0006934
_diffrn_ambient_pressure         1.77e+06
_exptl_crystal_density_diffrn    2.341
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               9005546
High-pressure structural behaviour of scolecite Sample: P = 3.38 GPa
Comodi, P.; Gatta, G. D.; Zanazzi, P. F.; European Journal of Mineralogy 14 (2002) 567–574; doi:10.1127/0935-1221/2002/0014-0567

data_9005547
_publ_section_title
;
 High-pressure structural behaviour of scolecite
 Sample: P = 3.38 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              567
_journal_page_last               574
_journal_paper_doi               10.1127/0935-1221/2002/0014-0567
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_name_mineral           Scolecite
_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                 109.60
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.430
_cell_length_b                   18.631
_cell_length_c                   9.363
_cell_volume                     1056.670
_database_code_amcsd             0006935
_diffrn_ambient_pressure         3.38e+06
_exptl_crystal_density_diffrn    2.466
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               9005547
High-pressure structural behaviour of scolecite Sample: P = .0001 GPa (after compression) Note: y-coordinate of O5 altered to match bond lengths
Comodi, P.; Gatta, G. D.; Zanazzi, P. F.; European Journal of Mineralogy 14 (2002) 567–574; doi:10.1127/0935-1221/2002/0014-0567

data_9005548
_publ_section_title
;
 High-pressure structural behaviour of scolecite
 Sample: P = .0001 GPa (after compression)
 Note: y-coordinate of O5 altered to match bond lengths
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              567
_journal_page_last               574
_journal_paper_doi               10.1127/0935-1221/2002/0014-0567
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_name_mineral           Scolecite
_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                 109.89
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.542
_cell_length_b                   18.842
_cell_length_c                   9.863
_cell_volume                     1143.234
_database_code_amcsd             0006936
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.279
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               9005548
Crystal structure analysis and refinement of digenite, Cu1.8S, in the temperature range 20 to 500 C under controlled sulfur partial pressure Sample: T = 200 C
Will, G.; Hinze, E.; Abdelrahman, A. R. M.; European Journal of Mineralogy 14 (2002) 591–598; doi:10.1127/0935-1221/2002/0014-0591

data_9005549
_publ_section_title
;
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 200 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1127/0935-1221/2002/0014-0591
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu1.798 S'
_chemical_name_mineral           Digenite
_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                   5.589
_cell_length_b                   5.589
_cell_length_c                   5.589
_cell_formula_units_Z            4
_cell_volume                     174.583
_database_code_amcsd             0006937
_diffrn_ambient_temperature      473.15
_exptl_crystal_density_diffrn    5.567
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'S Cu1.798'
_cod_database_code               9005549
Crystal structure analysis and refinement of digenite, Cu1.8S, in the temperature range 20 to 500 C under controlled sulfur partial pressure Sample: T = 300 C, sometimes called high-chalcocite
Will, G.; Hinze, E.; Abdelrahman, A. R. M.; European Journal of Mineralogy 14 (2002) 591–598; doi:10.1127/0935-1221/2002/0014-0591

data_9005550
_publ_section_title
;
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 300 C, sometimes called high-chalcocite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1127/0935-1221/2002/0014-0591
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu2.001 S'
_chemical_name_mineral           Chalcocite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.033
_cell_length_b                   4.033
_cell_length_c                   6.739
_cell_formula_units_Z            2
_cell_volume                     94.925
_database_code_amcsd             0006938
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    5.571
_cod_original_formula_sum        'S Cu2.001'
_cod_database_code               9005550
Crystal structure analysis and refinement of digenite, Cu1.8S, in the temperature range 20 to 500 C under controlled sulfur partial pressure Sample: T = 400 C
Will, G.; Hinze, E.; Abdelrahman, A. R. M.; European Journal of Mineralogy 14 (2002) 591–598; doi:10.1127/0935-1221/2002/0014-0591

data_9005551
_publ_section_title
;
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 400 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1127/0935-1221/2002/0014-0591
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu1.798 S'
_chemical_name_mineral           Digenite
_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                   5.593
_cell_length_b                   5.593
_cell_length_c                   5.593
_cell_formula_units_Z            4
_cell_volume                     174.958
_database_code_amcsd             0006939
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    5.555
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'S Cu1.798'
_cod_database_code               9005551
Crystal structure analysis and refinement of digenite, Cu1.8S, in the temperature range 20 to 500 C under controlled sulfur partial pressure Sample: T = 500 C, sometimes called high-digenite
Will, G.; Hinze, E.; Abdelrahman, A. R. M.; European Journal of Mineralogy 14 (2002) 591–598; doi:10.1127/0935-1221/2002/0014-0591

data_9005552
_publ_section_title
;
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 500 C, sometimes called high-digenite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1127/0935-1221/2002/0014-0591
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu1.997 S'
_chemical_name_mineral           Digenite
_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                   5.639
_cell_length_b                   5.639
_cell_length_c                   5.639
_cell_formula_units_Z            4
_cell_volume                     179.311
_database_code_amcsd             0006940
_diffrn_ambient_temperature      773.15
_exptl_crystal_density_diffrn    5.889
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'S Cu1.997'
_cod_database_code               9005552
Lead-antimony sulfosalts from Tuscany (Italy). V. Definition and crystal structure of moeloite, Pb6Sb6S14(S3), a new mineral from the Ceragiola marble quarry
Orlandi, P.; Meerschaut, A.; Palvadeau, P.; Merlino, S.; European Journal of Mineralogy 14 (2002) 599–606; doi:10.1127/0935-1221/2002/0014-0599

data_9005553
_publ_section_title
;
 Lead-antimony sulfosalts from Tuscany (Italy). V. Definition and crystal
 structure of moeloite, Pb6Sb6S14(S3), a new mineral from the Ceragiola
 marble quarry
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              599
_journal_page_last               606
_journal_paper_doi               10.1127/0935-1221/2002/0014-0599
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        'Tuscany, Italy'
_chemical_formula_sum            'Pb6 S17 Sb6'
_chemical_name_mineral           Moeloite
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2ac 2ac'
_symmetry_space_group_name_H-M   'P 21 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.328
_cell_length_b                   4.0400
_cell_length_c                   23.054
_cell_formula_units_Z            2
_cell_volume                     1427.622
_database_code_amcsd             0006941
_exptl_crystal_density_diffrn    5.860
_cod_original_formula_sum        'Pb6 Sb6 S17'
_cod_database_code               9005553
Synthetic tourmaline (olenite) with excess boron replacing silicon in the tetrahedral site: II. Structure analysis Sample: 1
Marler, B.; Borowski, M.; Wodara, U.; Schreyer, W.; European Journal of Mineralogy 14 (2002) 763–771; doi:10.1127/0935-1221/2002/0014-0763

data_9005554
_publ_section_title
;
 Synthetic tourmaline (olenite) with excess boron replacing silicon in the
 tetrahedral site: II. Structure analysis
 Sample: 1
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              763
_journal_page_last               771
_journal_paper_doi               10.1127/0935-1221/2002/0014-0763
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al8.88 B5.22 Na0.77 O31 Si3.78'
_chemical_name_mineral           Olenite
_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_length_a                   15.5996
_cell_length_b                   15.5996
_cell_length_c                   7.0224
_cell_formula_units_Z            3
_cell_volume                     1479.937
_exptl_crystal_density_diffrn    3.083
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.77 Al8.88 Si3.78 B5.22 O31'
_cod_database_code               9005554
Synthetic tourmaline (olenite) with excess boron replacing silicon in the tetrahedral site: II. Structure analysis Sample: 2
Marler, B.; Borowski, M.; Wodara, U.; Schreyer, W.; European Journal of Mineralogy 14 (2002) 763–771; doi:10.1127/0935-1221/2002/0014-0763

data_9005555
_publ_section_title
;
 Synthetic tourmaline (olenite) with excess boron replacing silicon in the
 tetrahedral site: II. Structure analysis
 Sample: 2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              763
_journal_page_last               771
_journal_paper_doi               10.1127/0935-1221/2002/0014-0763
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al8.88 B4.8 Na0.67 O31 Si4.2'
_chemical_name_mineral           Olenite
_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_length_a                   15.6329
_cell_length_b                   15.6329
_cell_length_c                   7.0365
_cell_formula_units_Z            3
_cell_volume                     1489.246
_database_code_amcsd             0006943
_exptl_crystal_density_diffrn    3.080
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.67 Al8.88 Si4.2 B4.8 O31'
_cod_database_code               9005555
A crystal chemical insight into sector zoning of a titanian andradite ('melanite') crystal Sample: (121)
Agrosi, G.; Schingaro, E.; Pedrazzi, G.; Scandale, E.; Scordari, F.; European Journal of Mineralogy 14 (2002) 785–794; doi:10.1127/0935-1221/2002/0014-0785

data_9005556
_publ_section_title
;
 A crystal chemical insight into sector zoning of a titanian andradite
 ('melanite') crystal
 Sample: (121)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              785
_journal_page_last               794
_journal_paper_doi               10.1127/0935-1221/2002/0014-0785
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum
'Al0.608 Ca2.898 Fe1.321 Mg0.072 Mn0.018 O12 Si2.862 Ti0.213 Zr0.006'
_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                   12.010
_cell_length_b                   12.010
_cell_length_c                   12.010
_cell_formula_units_Z            8
_cell_volume                     1732.324
_database_code_amcsd             0006944
_exptl_crystal_density_diffrn    3.774
_cod_original_formula_sum
'Ca2.898 Mg.072 Mn.018 Fe1.321 Al.608 Si2.862 Zr.006 Ti.213 O12'
_cod_database_code               9005556
A crystal chemical insight into sector zoning of a titanian andradite ('melanite') crystal Sample: (011)
Agrosi, G.; Schingaro, E.; Pedrazzi, G.; Scandale, E.; Scordari, F.; European Journal of Mineralogy 14 (2002) 785–794; doi:10.1127/0935-1221/2002/0014-0785

data_9005557
_publ_section_title
;
 A crystal chemical insight into sector zoning of a titanian andradite
 ('melanite') crystal
 Sample: (011)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              785
_journal_page_last               794
_journal_paper_doi               10.1127/0935-1221/2002/0014-0785
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum
'Al0.632 Ca2.892 Fe1.311 Mg0.072 Mn0.018 O12 Si2.874 Ti0.192 Zr0.009'
_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                   12.014
_cell_length_b                   12.014
_cell_length_c                   12.014
_cell_formula_units_Z            8
_cell_volume                     1734.055
_database_code_amcsd             0006945
_exptl_crystal_density_diffrn    3.766
_cod_original_formula_sum
'Ca2.892 Mg.072 Mn.018 Fe1.311 Al.632 Ti.192 Zr.009 Si2.874 O12'
_cod_database_code               9005557
A crystal chemical insight into sector zoning of a titanian andradite ('melanite') crystal Sample: (110)
Agrosi, G.; Schingaro, E.; Pedrazzi, G.; Scandale, E.; Scordari, F.; European Journal of Mineralogy 14 (2002) 785–794; doi:10.1127/0935-1221/2002/0014-0785

data_9005558
_publ_section_title
;
 A crystal chemical insight into sector zoning of a titanian andradite
 ('melanite') crystal
 Sample: (110)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              785
_journal_page_last               794
_journal_paper_doi               10.1127/0935-1221/2002/0014-0785
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum
'Al0.634 Ca2.895 Fe1.302 Mg0.072 Mn0.018 O12 Si2.877 Ti0.192 Zr0.009'
_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                   12.007
_cell_length_b                   12.007
_cell_length_c                   12.007
_cell_formula_units_Z            8
_cell_volume                     1731.026
_database_code_amcsd             0006946
_exptl_crystal_density_diffrn    3.771
_cod_original_formula_sum
'Ca2.895 Mg.072 Mn.018 Fe1.302 Al.634 Ti.192 Zr.009 Si2.877 O12'
_cod_database_code               9005558
Ultrahigh potassium content in the clinopyroxene structure: an X-ray single-crystal study Sample: K1
Bindi, L.; Safonov, O. G.; Litvin, Y. A.; Perchuk, L. L.; Menchetti, S.; European Journal of Mineralogy 14 (2002) 929–934; doi:10.1127/0935-1221/2002/0014-0929

data_9005559
_publ_section_title
;
 Ultrahigh potassium content in the clinopyroxene structure:
 an X-ray single-crystal study
 Sample: K1
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              929
_journal_page_last               934
_journal_paper_doi               10.1127/0935-1221/2002/0014-0929
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al0.301 Ca0.752 K0.23 Mg0.749 O6 Si1.968'
_chemical_name_mineral           Diopside
_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                 105.69
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.803
_cell_length_b                   8.985
_cell_length_c                   5.263
_cell_volume                     446.292
_database_code_amcsd             0006947
_exptl_crystal_density_diffrn    3.226
_cod_original_formula_sum        'Ca.752 Mg.749 K.23 Al.301 Si1.968 O6'
_cod_database_code               9005559
Ultrahigh potassium content in the clinopyroxene structure: an X-ray single-crystal study Sample: K2
Bindi, L.; Safonov, O. G.; Litvin, Y. A.; Perchuk, L. L.; Menchetti, S.; European Journal of Mineralogy 14 (2002) 929–934; doi:10.1127/0935-1221/2002/0014-0929

data_9005560
_publ_section_title
;
 Ultrahigh potassium content in the clinopyroxene structure:
 an X-ray single-crystal study
 Sample: K2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              929
_journal_page_last               934
_journal_paper_doi               10.1127/0935-1221/2002/0014-0929
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al0.209 Ca0.896 K0.072 Mg0.887 O6 Si1.936'
_chemical_name_mineral           Diopside
_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                 106.14
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.744
_cell_length_b                   8.904
_cell_length_c                   5.273
_cell_volume                     439.457
_database_code_amcsd             0006948
_exptl_crystal_density_diffrn    3.269
_cod_original_formula_sum        'Ca.896 Mg.887 K.072 Al.209 Si1.936 O6'
_cod_database_code               9005560