LMucko/crystallography-open-database huggingface dataset:
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: P = .001 kbar Note: O1x changed to reproduce its bond lengths
Sharp, Z. D.; Hazen, R. M.; Finger, L. W.; American Mineralogist 72 (1987) 748–755; doi:

data_9001074
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: P = .001 kbar
 Note: O1x changed to reproduce its bond lengths
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.821
_cell_length_b                   11.105
_cell_length_c                   6.381
_cell_formula_units_Z            4
_cell_volume                     341.621
_database_code_amcsd             0001096
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.042
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001074
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: Pressure = 11.1 kbar, collected with 4-mm-diameter apertures
Sharp Z D; Hazen R M; Finger L W; American Mineralogist 72 (1987) 748–755; doi:

data_9001075
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: Pressure = 11.1 kbar, collected with 4-mm-diameter apertures
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.812
_cell_length_b                   11.051
_cell_length_c                   6.364
_cell_formula_units_Z            4
_cell_volume                     338.421
_database_code_amcsd             0001097
_diffrn_ambient_pressure         1.11e+06
_exptl_crystal_density_diffrn    3.071
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001075
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: Pressure = 11.1 kbar, collected with 8-mm-diameter apertures
Sharp Z D; Hazen R M; Finger L W; American Mineralogist 72 (1987) 748–755; doi:

data_9001076
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: Pressure = 11.1 kbar, collected with 8-mm-diameter apertures
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.812
_cell_length_b                   11.051
_cell_length_c                   6.364
_cell_formula_units_Z            4
_cell_volume                     338.421
_database_code_amcsd             0001098
_diffrn_ambient_pressure         1.11e+06
_exptl_crystal_density_diffrn    3.071
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001076
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: P = 20.7 kbar
Sharp, Z. D.; Hazen, R. M.; Finger, L. W.; American Mineralogist 72 (1987) 748–755; doi:

data_9001077
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: P = 20.7 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.800
_cell_length_b                   11.004
_cell_length_c                   6.346
_cell_formula_units_Z            4
_cell_volume                     335.191
_database_code_amcsd             0001099
_diffrn_ambient_pressure         2.07e+06
_exptl_crystal_density_diffrn    3.101
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001077
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: P = 29.1 kbar Note: Cannot reproduce many of the published bond lengths
Sharp, Z. D.; Hazen, R. M.; Finger, L. W.; American Mineralogist 72 (1987) 748–755; doi:

data_9001078
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: P = 29.1 kbar
 Note: Cannot reproduce many of the published bond lengths
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.793
_cell_length_b                   10.971
_cell_length_c                   6.335
_cell_formula_units_Z            4
_cell_volume                     333.120
_database_code_amcsd             0001100
_diffrn_ambient_pressure         2.91e+06
_exptl_crystal_density_diffrn    3.120
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001078
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample; P = 41.2 kbar
Sharp, Z. D.; Hazen, R. M.; Finger, L. W.; American Mineralogist 72 (1987) 748–755; doi:

data_9001079
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample; P = 41.2 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.779
_cell_length_b                   10.922
_cell_length_c                   6.317
_cell_formula_units_Z            4
_cell_volume                     329.724
_database_code_amcsd             0001101
_diffrn_ambient_pressure         4.12e+06
_exptl_crystal_density_diffrn    3.152
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001079
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: P = 53.0 kbar
Sharp, Z. D.; Hazen, R. M.; Finger, L. W.; American Mineralogist 72 (1987) 748–755; doi:

data_9001080
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: P = 53.0 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.770
_cell_length_b                   10.882
_cell_length_c                   6.305
_cell_formula_units_Z            4
_cell_volume                     327.275
_database_code_amcsd             0001102
_diffrn_ambient_pressure         5.3e+06
_exptl_crystal_density_diffrn    3.176
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001080
High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: P = 61.7 kbar
Sharp, Z. D.; Hazen, R. M.; Finger, L. W.; American Mineralogist 72 (1987) 748–755; doi:

data_9001081
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample: P = 61.7 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_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                   4.763
_cell_length_b                   10.849
_cell_length_c                   6.294
_cell_formula_units_Z            4
_cell_volume                     325.235
_database_code_amcsd             0001103
_diffrn_ambient_pressure         6.17e+06
_exptl_crystal_density_diffrn    3.195
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001081
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3 Sample: T = 100 K
Lager, G. A.; Armbruster, T.; Faber, J.; American Mineralogist 72 (1987) 756–765; doi:

data_9001082
_publ_section_title
;
 Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
 Sample: T = 100 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              756
_journal_page_last               765
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al2 Ca3 D12 O12'
_chemical_name_mineral           'Hydrogarnet (deuterated)'
_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                   12.5389
_cell_length_b                   12.5389
_cell_length_c                   12.5389
_cell_formula_units_Z            8
_cell_volume                     1971.416
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.630
_cod_original_cell_volume        1971.417
_cod_original_formula_sum        'Ca3 Al2 O12 D12'
_cod_database_code               9001082
_database_code_amcsd 0001104
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3 Sample: T = 200 K
Lager, G. A.; Armbruster, T.; Faber, J.; American Mineralogist 72 (1987) 756–765; doi:

data_9001083
_publ_section_title
;
 Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
 Sample: T = 200 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              756
_journal_page_last               765
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al2 Ca3 D12 O12'
_chemical_name_mineral           'Hydrogarnet (deuterated)'
_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                   12.5530
_cell_length_b                   12.5530
_cell_length_c                   12.5530
_cell_formula_units_Z            8
_cell_volume                     1978.074
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    2.622
_cod_original_formula_sum        'Ca3 Al2 O12 D12'
_cod_database_code               9001083
_database_code_amcsd 0001105
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3 Sample: T = 300 K
Lager, G. A.; Armbruster, T.; Faber, J.; American Mineralogist 72 (1987) 756–765; doi:

data_9001084
_publ_section_title
;
 Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
 Sample: T = 300 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              756
_journal_page_last               765
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al2 Ca3 D12 O12'
_chemical_name_mineral           'Hydrogarnet (deuterated)'
_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                   12.5695
_cell_length_b                   12.5695
_cell_length_c                   12.5695
_cell_formula_units_Z            8
_cell_volume                     1985.885
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    2.611
_cod_original_formula_sum        'Ca3 Al2 O12 D12'
_cod_database_code               9001084
_database_code_amcsd 0001106
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3 Sample: Temperature = 300 K, X-ray 1, with H
Lager G A; Armbruster T; Faber J; American Mineralogist 72 (1987) 756–765; doi:

data_9001085
_publ_section_title
;
 Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
 Sample: Temperature = 300 K, X-ray 1, with H
;
_journal_name_full               'American Mineralogist'
_journal_page_first              756
_journal_page_last               765
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al2 Ca3 H12 O12'
_chemical_name_mineral           Hydrogarnet
_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                   12.565
_cell_length_b                   12.565
_cell_length_c                   12.565
_cell_formula_units_Z            8
_cell_volume                     1983.752
_database_code_amcsd             0001107
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    2.533
_cod_original_formula_sum        'Ca3 Al2 O12 H12'
_cod_database_code               9001085
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3 Sample: Temperature = 300 K, X-ray 2, without H
Lager G A; Armbruster T; Faber J; American Mineralogist 72 (1987) 756–765; doi:

data_9001086
_publ_section_title
;
 Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
 Sample: Temperature = 300 K, X-ray 2, without H
;
_journal_name_full               'American Mineralogist'
_journal_page_first              756
_journal_page_last               765
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al2 Ca3 H12 O12'
_chemical_name_mineral           Hydrogarnet
_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_formula_units_Z            8
_cell_length_a                   12.565
_cell_length_b                   12.565
_cell_length_c                   12.565
_cell_volume                     1983.752
_database_code_amcsd             0001108
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    2.533
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11
;
_cod_original_formula_sum        'Ca3 Al2 (O12 H12)'
_cod_database_code               9001086
Neutron-diffraction structure of a low-water grossular at 20K
Lager, G. A.; Rossman, G. R.; Rotella, F. J.; Schultz, A. J.; American Mineralogist 72 (1987) 766–768; doi:

data_9001087
_publ_section_title
;
 Neutron-diffraction structure of a low-water grossular at 20K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              766
_journal_page_last               768
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al2 Ca3 O12 Si3'
_chemical_name_mineral           Grossular
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.843
_cell_length_b                   11.843
_cell_length_c                   11.843
_cell_formula_units_Z            8
_cell_volume                     1661.059
_database_code_amcsd             0001109
_exptl_crystal_density_diffrn    3.602
_cod_original_cell_volume        1661.060
_cod_original_formula_sum        'Ca3 Al2 Si3 O12'
_cod_database_code               9001087
An exploratory examination of the electron density and electrostatic potential of phenakite
Downs, J. W.; Gibbs, G. V.; American Mineralogist 72 (1987) 769–777; doi:

data_9001088
_publ_section_title
;An exploratory examination of the electron density and electrostatic
 potential of phenakite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              769
_journal_page_last               777
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.472
_cell_length_b                   12.472
_cell_length_c                   8.251
_cell_formula_units_Z            18
_cell_volume                     1111.500
_database_code_amcsd             0001110
_exptl_crystal_density_diffrn    2.961
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Si Be2 O4'
_cod_database_code               9001088
Crystal structure of tiptopite, a framework beryllophosphate isotypic with basic cancrinite Note: U(1,2) for OH5 has been altered to match symmetry constraints.
Peacor D R; Rouse R C; Ahn J-H; American Mineralogist 72 (1987) 816–820; doi:

data_9001089
_publ_section_title
;Crystal structure of tiptopite, a framework beryllophosphate isotypic with
 basic cancrinite Note: U(1,2) for OH5 has been altered to match symmetry
 constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              816
_journal_page_last               820
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Be3 Ca0.36 H7.26 K Li1.44 Na0.84 O15.01 P3'
_chemical_name_mineral           Tiptopite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.655
_cell_length_b                   11.655
_cell_length_c                   4.692
_cell_volume                     551.967
_database_code_amcsd             0001111
_exptl_crystal_density_diffrn    2.683
_cod_original_formula_sum        'P3 Be3 O15.01 K Li1.44 Na.84 Ca.36 H7.26'
_cod_database_code               9001089
(Sb,Bi,Pb) ordering in sulfosalts: Crystal-structure refinement of a Bi-rich izoklakeite
Armbruster, T.; Hummel, W.; American Mineralogist 72 (1987) 821–831; doi:

data_9001090
_publ_section_title
;
 (Sb,Bi,Pb) ordering in sulfosalts: Crystal-structure refinement of a Bi-rich
 izoklakeite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              821
_journal_page_last               831
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Bi11.536 Cu1.3 Fe0.7 Pb27.684 S57 Sb6.78'
_chemical_name_mineral           Izoklakeite
_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                   34.221
_cell_length_b                   37.933
_cell_length_c                   4.063
_cell_formula_units_Z            2
_cell_volume                     5274.201
_database_code_amcsd             0001112
_exptl_crystal_density_diffrn    6.877
_cod_original_cell_volume        5274.202
_cod_original_formula_sum        'Bi11.536 Pb27.684 Sb6.78 (Cu1.3 Fe.7) S57'
_cod_database_code               9001090
Crystal structures of lizardite-1T and lizardite-2H1 from Coli, Italy Sample: Lizardite-2H1 Note: U(1,2) for Si/O2/O3 altered to match symmetry constraints
Mellini, M.; Zanazzi, P. F.; American Mineralogist 72 (1987) 943–948; doi:

data_9001091
_publ_section_title
;
 Crystal structures of lizardite-1T and lizardite-2H1 from Coli, Italy
 Sample: Lizardite-2H1
 Note: U(1,2) for Si/O2/O3 altered to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              943
_journal_page_last               948
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'H4 Mg3 O9 Si2'
_chemical_name_mineral           Lizardite
_space_group_crystal_system      hexagonal
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.318
_cell_length_b                   5.318
_cell_length_c                   14.541
_cell_volume                     356.141
_database_code_amcsd             0001113
_exptl_crystal_density_diffrn    2.584
_cod_original_formula_sum        'Si2 Mg3 O9 H4'
_cod_database_code               9001091