LMucko/crystallography-open-database huggingface dataset:
An X-ray study of the temperature dependence of the quartz structure Sample: at T = 859 K
Kihara, K.; European Journal of Mineralogy 2 (1990) 63–77; doi:10.1127/ejm/2/1/0063

data_9005027
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 859 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9973
_cell_formula_units_Z            3
_cell_length_b                   4.9973
_cell_length_c                   5.4572
_cell_volume                     118.024
_database_code_amcsd             0006372
_diffrn_ambient_temperature      859
_exptl_crystal_density_diffrn    2.536
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005027
An X-ray study of the temperature dependence of the quartz structure Sample: at T = 869 K
Kihara, K.; European Journal of Mineralogy 2 (1990) 63–77; doi:10.1127/ejm/2/1/0063

data_9005028
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 869 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9971
_cell_formula_units_Z            3
_cell_length_b                   4.9971
_cell_length_c                   5.4574
_cell_volume                     118.019
_database_code_amcsd             0006373
_diffrn_ambient_temperature      869
_exptl_crystal_density_diffrn    2.536
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005028
An X-ray study of the temperature dependence of the quartz structure Sample: at T = 891 K
Kihara, K.; European Journal of Mineralogy 2 (1990) 63–77; doi:10.1127/ejm/2/1/0063

data_9005029
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 891 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9972
_cell_formula_units_Z            3
_cell_length_b                   4.9972
_cell_length_c                   5.4569
_cell_volume                     118.013
_database_code_amcsd             0006374
_diffrn_ambient_temperature      891
_exptl_crystal_density_diffrn    2.536
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005029
An X-ray study of the temperature dependence of the quartz structure Sample: at T = 920 K
Kihara, K.; European Journal of Mineralogy 2 (1990) 63–77; doi:10.1127/ejm/2/1/0063

data_9005030
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 920 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9972
_cell_formula_units_Z            3
_cell_length_b                   4.9972
_cell_length_c                   5.4571
_cell_volume                     118.017
_database_code_amcsd             0006375
_diffrn_ambient_temperature      920
_exptl_crystal_density_diffrn    2.536
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005030
An X-ray study of the temperature dependence of the quartz structure Sample: at T = 972 K
Kihara, K.; European Journal of Mineralogy 2 (1990) 63–77; doi:10.1127/ejm/2/1/0063

data_9005031
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 972 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9977
_cell_formula_units_Z            3
_cell_length_b                   4.9977
_cell_length_c                   5.4564
_cell_volume                     118.026
_database_code_amcsd             0006376
_diffrn_ambient_temperature      972
_exptl_crystal_density_diffrn    2.536
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005031
An X-ray study of the temperature dependence of the quartz structure Sample: at T = 1012 K
Kihara, K.; European Journal of Mineralogy 2 (1990) 63–77; doi:10.1127/ejm/2/1/0063

data_9005032
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 1012 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9964
_cell_formula_units_Z            3
_cell_length_b                   4.9964
_cell_length_c                   5.4543
_cell_volume                     117.919
_database_code_amcsd             0006377
_diffrn_ambient_temperature      1012
_exptl_crystal_density_diffrn    2.538
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005032
An X-ray study of the temperature dependence of the quartz structure Sample: at T = 1078 K
Kihara, K.; European Journal of Mineralogy 2 (1990) 63–77; doi:10.1127/ejm/2/1/0063

data_9005033
_publ_section_title
;
 An X-ray study of the temperature dependence of the quartz structure
 Sample: at T = 1078 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               77
_journal_paper_doi               10.1127/ejm/2/1/0063
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9965
_cell_formula_units_Z            3
_cell_length_b                   4.9965
_cell_length_c                   5.4546
_cell_volume                     117.930
_database_code_amcsd             0006378
_diffrn_ambient_temperature      1078
_exptl_crystal_density_diffrn    2.538
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005033
Cation arrangement in a unusual uranium-rich senaite: crystal structure study at 130 K
Armbruster, T.; Kunz, M.; European Journal of Mineralogy 2 (1990) 163–170; doi:10.1127/ejm/2/2/0163

data_9005034
_publ_section_title
;
 Cation arrangement in a unusual uranium-rich senaite: crystal
 structure study at 130 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              163
_journal_page_last               170
_journal_paper_doi               10.1127/ejm/2/2/0163
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'Fe8.558 O38 Pb0.508 Ti10.944 U0.466'
_chemical_name_mineral           Senaite
_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_formula_units_Z            3
_cell_length_a                   10.439
_cell_length_b                   10.439
_cell_length_c                   21.091
_cell_volume                     1990.424
_database_code_amcsd             0006379
_exptl_crystal_density_diffrn    4.570
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Pb.508 U.466 Fe8.558 Ti10.944 O38'
_cod_database_code               9005034
Burpalite, a new mineral from Burpalinskii massif, North Transbajkal, USSR: its crystal structure and OD character
Merlino, S.; Perchiazzi, N.; Khomyakov, A. P.; Pushcharovsky, D. Y.; Kulikova, I. M.; Kuzmin, V. I.; European Journal of Mineralogy 2 (1990) 177–185; doi:10.1127/ejm/2/2/0177

data_9005035
_publ_section_title
;
 Burpalite, a new mineral from Burpalinskii massif, North Transbajkal, USSR:
 its crystal structure and OD character
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              177
_journal_page_last               185
_journal_paper_doi               10.1127/ejm/2/2/0177
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source
'Burpalinskii massif, North Transbajkal, USSR'
_chemical_formula_sum            'Ca F2 Na2 O7 Si2 Zr'
_chemical_name_mineral           Burpalite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.039
_cell_angle_gamma                90
_cell_length_a                   10.1173
_cell_length_b                   10.4446
_cell_length_c                   7.2555
_cell_formula_units_Z            4
_cell_volume                     766.697
_database_code_amcsd             0006380
_exptl_crystal_density_diffrn    3.322
_cod_original_formula_sum        'Na2 Ca Zr Si2 O7 F2'
_cod_database_code               9005035
Dachiardite from Hokiya-dake: evidence of a new topology Locality: Hokiya-dake, Japan
Quartieri S; Vezzalini G; Alberti A; European Journal of Mineralogy 2 (1990) 187–193; doi:10.1127/ejm/2/2/0187

data_9005036
_publ_section_title
;
 Dachiardite from Hokiya-dake: evidence of a new topology
 Locality: Hokiya-dake, Japan
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              187
_journal_page_last               193
_journal_paper_doi               10.1127/ejm/2/2/0187
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'C1.02 H14 Al2.84 O14.92 Si5.16'
_chemical_name_mineral           Dachiardite
_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                 108.056
_cell_angle_gamma                90
_cell_length_a                   18.625
_cell_length_b                   7.508
_cell_length_c                   10.247
_cell_formula_units_Z            4
_cell_volume                     1362.340
_cod_original_formula_sum        'Si5.16 Al2.84 O14.92 C1.02 H14'
_cod_database_code               9005036
Rhonite: structural and microstructural features, crystal chemistry and polysomatic relationships
Bonaccorsi, E.; Merlino, S.; Pasero, M.; European Journal of Mineralogy 2 (1990) 203–218; doi:10.1127/ejm/2/2/0203

data_9005037
_publ_section_title
;
 Rhonite: structural and microstructural features, crystal
 chemistry and polysomatic relationships
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              203
_journal_page_last               218
_journal_paper_doi               10.1127/ejm/2/2/0203
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source        'volcanic breccias of Scharnhausen'
_chemical_formula_sum
'Al3 Ca1.93 Fe1.705 Mg3.295 Na0.07 O20 Si3 Ti'
_chemical_name_mineral           Rhonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.91
_cell_angle_beta                 96.13
_cell_angle_gamma                124.80
_cell_length_a                   10.428
_cell_length_b                   10.807
_cell_length_c                   8.925
_cell_formula_units_Z            2
_cell_volume                     748.853
_database_code_amcsd             0006382
_exptl_crystal_density_diffrn    3.492
_cod_original_formula_sum
'(Mg3.295 Fe1.705) Ti (Ca1.93 Na.07) (Si3 Al3) O20'
_cod_database_code               9005037
Rhonite: structural and microstructural features, crystal chemistry and polysomatic relationships
Bonaccorsi, E.; Merlino, S.; Pasero, M.; European Journal of Mineralogy 2 (1990) 203–218; doi:10.1127/ejm/2/2/0203

data_9005038
_publ_section_title
;
 Rhonite: structural and microstructural features, crystal
 chemistry and polysomatic relationships
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              203
_journal_page_last               218
_journal_paper_doi               10.1127/ejm/2/2/0203
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source        'the Allende meteorite'
_chemical_formula_sum            'Al2 Ca Mg2 O10 Si Ti'
_chemical_name_mineral           Rhonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.98
_cell_angle_beta                 96.04
_cell_angle_gamma                124.72
_cell_length_a                   10.367
_cell_length_b                   10.756
_cell_length_c                   8.895
_cell_formula_units_Z            4
_cell_volume                     739.406
_database_code_amcsd             0006383
_exptl_crystal_density_diffrn    3.401
_cod_original_formula_sum        '(Mg2 Ti) Ca Si Al2 O10'
_cod_database_code               9005038
Composition chimique et structure cristalline de la dewindtite Pb3[H(UO2)3O2(PO4)2]2.12H2O
Piret, P.; Piret-Meunier J; Deliens, M.; European Journal of Mineralogy 2 (1990) 399–405; doi:10.1127/ejm/2/3/0399

data_9005039
_publ_section_title
;
 Composition chimique et structure cristalline de la dewindtite
 Pb3[H(UO2)3O2(PO4)2]2.12H2O
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              399
_journal_page_last               405
_journal_paper_doi               10.1127/ejm/2/3/0399
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'O26 P2 Pb2 U3'
_chemical_name_mineral           Dewindtite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2b 2'
_symmetry_space_group_name_H-M   'B m m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.031
_cell_length_b                   17.264
_cell_length_c                   13.605
_cell_formula_units_Z            8
_cell_volume                     3765.309
_database_code_amcsd             0006384
_exptl_crystal_density_diffrn    5.668
_cod_original_cell_volume        3765.308
_cod_original_formula_sum        'U3 P2 O26 Pb2'
_cod_database_code               9005039
Calcio-ancylite-(Nd), a new REE-carbonate from Baveno, Italy
Orlandi, P.; Pasero, M.; Vezzalini, G.; European Journal of Mineralogy 2 (1990) 413–418; doi:10.1127/ejm/2/3/0413

data_9005040
_publ_section_title
;
 Calcio-ancylite-(Nd), a new REE-carbonate from Baveno, Italy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              413
_journal_page_last               418
_journal_paper_doi               10.1127/ejm/2/3/0413
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source        'Baveno, Italy'
_chemical_formula_sum
;C4 Ca1.263 Ce0.626 Dy0.068 Gd0.273 La0.137 Nd0.879 O16 Pr0.147 Sm0.324
 Tm0.029 Y0.254
;
_chemical_name_mineral           Calcioancylite-(Nd)
_symmetry_space_group_name_H-M   'P m 1 1'
_cell_angle_alpha                90.04
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.976
_cell_length_b                   8.468
_cell_length_c                   7.212
_cell_volume                     303.890
_database_code_amcsd             0006385
_exptl_crystal_density_diffrn    4.038
_cod_original_formula_sum
'Nd.879 Ce.626 Sm.324 Gd.273 Y.254 Pr.147 La.137 Dy.068 Tm.029 Ca1.263 C4 O16'
_cod_database_code               9005040
Strontiopiemontite, a new member of the epidote group, from Val Graveglia, Liguria, Italy Sample: SRPM
Bonazzi, P.; Menchetti, S.; Palenzona, A.; European Journal of Mineralogy 2 (1990) 519–523; doi:10.1127/ejm/2/4/0519

data_9005041
_publ_section_title
;
 Strontiopiemontite, a new member of the epidote group,
 from Val Graveglia, Liguria, Italy
 Sample: SRPM
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              519
_journal_page_last               523
_journal_paper_doi               10.1127/ejm/2/4/0519
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source        'Val Graveglia, Liguria, Italy'
_chemical_formula_sum            'Al1.8 Ca1.05 Fe0.32 H Mn1.1 O13 Si3 Sr0.73'
_chemical_name_mineral           Strontiopiemontite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.63
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.849
_cell_length_b                   5.671
_cell_length_c                   10.203
_cell_volume                     465.430
_database_code_amcsd             0006386
_exptl_crystal_density_diffrn    3.754
_cod_original_formula_sum        'Ca1.05 Mn1.1 Sr.73 Si3 Al1.8 Fe.32 O13 H'
_cod_database_code               9005041
Strontiopiemontite, a new member of the epidote group, from Val Graveglia, Liguria, Italy Sample: SRPC
Bonazzi, P.; Menchetti, S.; Palenzona, A.; European Journal of Mineralogy 2 (1990) 519–523; doi:10.1127/ejm/2/4/0519

data_9005042
_publ_section_title
;
 Strontiopiemontite, a new member of the epidote group,
 from Val Graveglia, Liguria, Italy
 Sample: SRPC
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              519
_journal_page_last               523
_journal_paper_doi               10.1127/ejm/2/4/0519
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source        'Val Graveglia, Liguria, Italy'
_chemical_formula_sum
'Al1.74 Ca1.38 Fe0.32 H Mn0.94 O13 Si3 Sr0.62'
_chemical_name_mineral           Strontiopiemontite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.88
_cell_angle_gamma                90
_cell_length_a                   8.870
_cell_length_b                   5.681
_cell_length_c                   10.209
_cell_formula_units_Z            2
_cell_volume                     466.692
_database_code_amcsd             0006387
_exptl_crystal_density_diffrn    3.696
_cod_original_formula_sum        '(Ca1.38 Sr.62) Si3 Al1.74 Mn.94 Fe.32 O13 H'
_cod_database_code               9005042
Crystal structure of prehnite from Komiza
Balic-Zunic T; Scavnicar, S.; Molin, G.; European Journal of Mineralogy 2 (1990) 731–734; doi:10.1127/ejm/2/5/0731

data_9005043
_publ_section_title
;
 Crystal structure of prehnite from Komiza
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              731
_journal_page_last               734
_journal_paper_doi               10.1127/ejm/2/5/0731
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source        Komiza
_chemical_formula_sum            'Al1.83 Ca2 Fe0.17 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           28
_symmetry_space_group_name_Hall  'P -2c 2'
_symmetry_space_group_name_H-M   'P 2 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.646
_cell_length_b                   5.491
_cell_length_c                   18.52
_cell_volume                     472.467
_database_code_amcsd             0006388
_exptl_crystal_density_diffrn    2.933
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item and marking attached
 hydrogen atoms.

 Antanas Vaitkus,
 2017-05-12

    Changing _atom_site_aniso_label values 'OH1' and 'OH2' to
    'O-H1' and 'O-H2' respectively, to match labels given in
    _atom_site_label data item.

    Andrius Merkys
    2017-05-11
;
_cod_original_formula_sum        'Ca2 Si3 Al1.83 Fe.17 O12 H2'
_cod_database_code               9005043