LMucko/crystallography-open-database huggingface dataset:
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #51b based on stacking sequence ABABCBABCBAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002984
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #51b based on stacking
 sequence ABABCBABCBAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9002984
_cod_struct_determination_method theoretical
_database_code_amcsd 0003073
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #52 based on stacking sequence ABABCBACBCAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002985
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #52 based on stacking
 sequence ABABCBACBCAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002985
_cod_struct_determination_method theoretical
_database_code_amcsd 0003074
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #53 based on stacking sequence ABACABACBABC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002986
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #53 based on stacking
 sequence ABACABACBABC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002986
_cod_struct_determination_method theoretical
_database_code_amcsd 0003075
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #54 based on stacking sequence ABACABCBACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002987
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #54 based on stacking
 sequence ABACABCBACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002987
_cod_struct_determination_method theoretical
_database_code_amcsd 0003076
Contribution to the mineralogy of acid drainage of uranium minerals: Marecottite and the zippeite-group Locality: La Creusaz uranium prospect near Les Marecottes, Western Swiss Alps, Switzerland
Brugger, J.; Burns, P. C.; Meisser, N.; American Mineralogist 88 (2003) 676–685; doi:

data_9002988
_publ_section_title
;Contribution to the mineralogy of acid drainage of uranium minerals:
 Marecottite and the zippeite-group Locality: La Creusaz uranium prospect near
 Les Marecottes, Western Swiss Alps, Switzerland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              676
_journal_page_last               685
_journal_volume                  88
_journal_year                    2003
_chemical_compound_source
'La Creusaz uranium prospect near Les Marecottes, Western Swiss Alps, Switzerland'
_chemical_formula_structural     Mg2.16Mn0.84(H2O)18[(UO2)4O3(SO4)2]2*10(H2O)
_chemical_formula_sum            'H57.2 Mg2.16 Mn0.84 O68 S4 U8'
_chemical_name_mineral           Marecottite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.224
_cell_angle_beta                 72.412
_cell_angle_gamma                69.955
_cell_formula_units_Z            1
_cell_length_a                   10.815
_cell_length_b                   11.249
_cell_length_c                   13.851
_cell_volume                     1422.058
_database_code_amcsd             0003077
_exptl_crystal_density_diffrn    3.826
_cod_original_cell_volume        1422.057
_cod_original_formula_sum        'U8 S4 (Mg2.16 Mn.84) O68 H57.2'
_cod_database_code               9002988
Cejkaite, the triclinic polymorph of Na4(UO2)(CO3)3 - a new mineral from Jachymov, Czech Republic
Ondrus, P.; Skala, R.; Veselovsky, F.; Sejkora, J.; Vitti, C.; American Mineralogist 88 (2003) 686–693; doi:

data_9002989
_publ_section_title
;
 Cejkaite, the triclinic polymorph of Na4(UO2)(CO3)3 - a new mineral
 from Jachymov, Czech Republic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              686
_journal_page_last               693
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Na4(UO2)(CO3)3
_chemical_formula_sum            'C3 Na4 O11 U'
_chemical_name_mineral           Cejkaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.73
_cell_angle_beta                 90.82
_cell_angle_gamma                120.00
_cell_length_a                   9.291
_cell_length_b                   9.292
_cell_length_c                   12.895
_cell_formula_units_Z            4
_cell_volume                     963.750
_database_code_amcsd             0003078
_exptl_crystal_density_diffrn    3.736
_cod_original_formula_sum        'Na4 U C3 O11'
_cod_database_code               9002989
Neutron and temperature-resolved synchrotron X-ray powder diffraction study of akaganeite
Post, J. E.; Heaney, P. J.; Von Dreele, R. B.; Hanson, J. C.; American Mineralogist 88 (2003) 782–788; doi:

data_9002990
_publ_section_title
;
 Neutron and temperature-resolved synchrotron X-ray powder diffraction
 study of akaganeite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              782
_journal_page_last               788
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Cl0.42 Fe2 H2.32 O4'
_chemical_name_mineral           Akaganeite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.03
_cell_angle_gamma                90
_cell_length_a                   10.587
_cell_length_b                   3.0311
_cell_length_c                   10.515
_cell_formula_units_Z            4
_cell_volume                     337.429
_database_code_amcsd             0003079
_exptl_crystal_density_diffrn    3.798
_cod_original_formula_sum        'Fe2 O4 Cl.42 H2.32'
_cod_database_code               9002990
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 90 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002991
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 90 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4469
_cell_length_b                   8.4469
_cell_length_c                   8.4469
_cell_formula_units_Z            8
_cell_volume                     602.687
_database_code_amcsd             0003080
_diffrn_ambient_temperature      363.15
_exptl_crystal_density_diffrn    3.537
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002991
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 70 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002992
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 70 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4456
_cell_length_b                   8.4456
_cell_length_c                   8.4456
_cell_formula_units_Z            8
_cell_volume                     602.409
_database_code_amcsd             0003081
_diffrn_ambient_temperature      343.15
_exptl_crystal_density_diffrn    3.539
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002992
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 97 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002993
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 97 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4474
_cell_length_b                   8.4474
_cell_length_c                   8.4474
_cell_formula_units_Z            8
_cell_volume                     602.794
_database_code_amcsd             0003082
_diffrn_ambient_temperature      370.15
_exptl_crystal_density_diffrn    3.537
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002993
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 152 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002994
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 152 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4520
_cell_length_b                   8.4520
_cell_length_c                   8.4520
_cell_formula_units_Z            8
_cell_volume                     603.780
_database_code_amcsd             0003083
_diffrn_ambient_temperature      425.15
_exptl_crystal_density_diffrn    3.531
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002994
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 220 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002995
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 220 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4578
_cell_length_b                   8.4578
_cell_length_c                   8.4578
_cell_formula_units_Z            8
_cell_volume                     605.023
_database_code_amcsd             0003084
_diffrn_ambient_temperature      493.15
_exptl_crystal_density_diffrn    3.524
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002995
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 289 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002996
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 289 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2.001 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4638
_cell_length_b                   8.4638
_cell_length_c                   8.4638
_cell_formula_units_Z            8
_cell_volume                     606.312
_database_code_amcsd             0003085
_diffrn_ambient_temperature      562.15
_exptl_crystal_density_diffrn    3.517
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Ti Mg2.001 O4'
_cod_database_code               9002996
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 360 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002997
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 360 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4698
_cell_length_b                   8.4698
_cell_length_c                   8.4698
_cell_formula_units_Z            8
_cell_volume                     607.602
_database_code_amcsd             0003086
_diffrn_ambient_temperature      633.15
_exptl_crystal_density_diffrn    3.509
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002997
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 425 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002998
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 425 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4757
_cell_length_b                   8.4757
_cell_length_c                   8.4757
_cell_formula_units_Z            8
_cell_volume                     608.873
_database_code_amcsd             0003087
_diffrn_ambient_temperature      698.15
_exptl_crystal_density_diffrn    3.501
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002998
An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperature Sample: First series, T = 483 C
O'Neill H St C; Redfern, S. A. T.; Kesson, S.; Short, S. M.; American Mineralogist 88 (2003) 860–865; doi:

data_9002999
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 483 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4816
_cell_length_b                   8.4816
_cell_length_c                   8.4816
_cell_formula_units_Z            8
_cell_volume                     610.145
_database_code_amcsd             0003088
_diffrn_ambient_temperature      756.15
_exptl_crystal_density_diffrn    3.494
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002999