LMucko/crystallography-open-database huggingface dataset:
Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction
Vanhoyland, G.; Bourée, F.; Van Bael, M. K.; Mullens, J.; Van Poucke, L. C.; Journal of Solid State Chemistry 157 (2001) 283–288; doi:10.1006/jssc.2000.9057

data_1000002
_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_journal_coden_ASTM              JSSC
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              283
_journal_page_last               288
_journal_paper_doi               10.1006/jssc.2000.9057
_journal_volume                  157
_journal_year                    2001
_chemical_formula_structural     Sr(DC2O4).0,5(C2O4).D2O
_chemical_formula_sum            'C3 D3 O7 Sr'
_chemical_formula_weight         241.691
_chemical_name_common            'Deuterated acid strontium oxalate'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             00-03-27
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             00-03-27
_cell_angle_alpha                90.000
_cell_angle_beta                 97.60(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.341(1)
_cell_length_b                   16.880(2)
_cell_length_c                   5.7798(8)
_cell_volume                     613.2(8)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09

The original entry contained the following two atoms:

max ?  0.7201  0.0273  0.5313 ? 4 e ? d ? ?
min ?  0.8428  0.0280  0.7302 ? 4 e ? d ? ?

They were removed since they apparently were introduced for
computation purposes and since they are confusig many processing
programs -- 'min' and 'max' are not element names.

Saulius Gra\<zulis

3/5/2013
Corrected Hall space group from a typo. It was -P_2yn the
underscore character removed. Luca Lutterotti
;
_cod_original_formula_sum        'Sr O7 C3 D3'
_cod_database_code               1000002
Structure determination of anhydrous acid strontium oxalate by conventional X-ray powder diffraction
G. Vanhoyland; M.K. Van Bael; J. Mullens; L.C. Van Poucke; Powder Diffraction 16 (2001) 224–226; doi:10.1154/1.1401199

data_1000003
_publ_section_title
;
Structure determination of anhydrous acid strontium oxalate by conventional
X-ray powder diffraction
;
_journal_coden_ASTM              POWDIF
_journal_issue                   4
_journal_name_full               'Powder Diffraction'
_journal_page_first              224
_journal_page_last               226
_journal_paper_doi               10.1154/1.1401199
_journal_volume                  16
_journal_year                    2001
_chemical_formula_structural     Sr(HC2O4)1/2(C2O4)
_chemical_formula_sum            'C3 O6 Sr'
_chemical_formula_weight         878.598
_chemical_name_common            'Anhydrous acid strontium oxalate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2000-11-14
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             2000-11-14
_cell_angle_alpha                90.000
_cell_angle_beta                 102.104(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.9661(7)
_cell_length_b                   9.205(1)
_cell_length_c                   7.3198(8)
_cell_volume                     524.8(9)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_original_formula_sum        'Sr O6 C3'
_cod_database_code               1000003
The crystal structure of diopside at pressure to 10 GPa Sample: P = 1 atm
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000007
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.86600
_cell_angle_gamma                90.00000
_cell_length_a                   9.73970
_cell_length_b                   8.91740
_cell_length_c                   5.25030
_cell_volume                     438.631
_database_code_amcsd             0004495
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.279
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Ca Mg Si2 O6'
_cod_database_code               1000007
The crystal structure of diopside at pressure to 10 GPa Sample: P = 0.13 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000008
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 0.13 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.85100
_cell_angle_gamma                90.00000
_cell_length_a                   9.73770
_cell_length_b                   8.91510
_cell_length_c                   5.24940
_cell_volume                     438.386
_database_code_amcsd             0004496
_diffrn_ambient_pressure         1.3e+05
_exptl_crystal_density_diffrn    3.281
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000008
The crystal structure of diopside at pressure to 10 GPa Sample: P = 2.32 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000009
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 2.32 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.60600
_cell_angle_gamma                90.00000
_cell_length_a                   9.68080
_cell_length_b                   8.84880
_cell_length_c                   5.21800
_cell_volume                     430.513
_database_code_amcsd             0004497
_diffrn_ambient_pressure         2.32e+06
_exptl_crystal_density_diffrn    3.341
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000009
The crystal structure of diopside at pressure to 10 GPa Sample: P = 4.22 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000010
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 4.22 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.42100
_cell_angle_gamma                90.00000
_cell_length_a                   9.63410
_cell_length_b                   8.79480
_cell_length_c                   5.19260
_cell_volume                     424.129
_database_code_amcsd             0004498
_diffrn_ambient_pressure         4.22e+06
_exptl_crystal_density_diffrn    3.391
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000010
The crystal structure of diopside at pressure to 10 GPa Sample: P = 5.11 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000011
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 5.11 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.33700
_cell_angle_gamma                90.00000
_cell_length_a                   9.61350
_cell_length_b                   8.76950
_cell_length_c                   5.18130
_cell_volume                     421.256
_database_code_amcsd             0004499
_diffrn_ambient_pressure         5.11e+06
_exptl_crystal_density_diffrn    3.414
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000011
The crystal structure of diopside at pressure to 10 GPa Sample: P = 7.08 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000012
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 7.08 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.20300
_cell_angle_gamma                90.00000
_cell_length_a                   9.57310
_cell_length_b                   8.71970
_cell_length_c                   5.15800
_cell_volume                     415.493
_database_code_amcsd             0004500
_diffrn_ambient_pressure         7.08e+06
_exptl_crystal_density_diffrn    3.462
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000012
The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.01 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000013
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 8.01 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.14800
_cell_angle_gamma                90.00000
_cell_length_a                   9.55570
_cell_length_b                   8.69510
_cell_length_c                   5.14740
_cell_volume                     412.826
_database_code_amcsd             0004501
_diffrn_ambient_pressure         8.01e+06
_exptl_crystal_density_diffrn    3.484
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000013
The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.88 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000014
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 8.88 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.10600
_cell_angle_gamma                90.00000
_cell_length_a                   9.53910
_cell_length_b                   8.67520
_cell_length_c                   5.13850
_cell_volume                     410.536
_database_code_amcsd             0004502
_diffrn_ambient_pressure         8.88e+06
_exptl_crystal_density_diffrn    3.504
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000014
The crystal structure of diopside at pressure to 10 GPa Sample: P = 9.50 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000015
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 9.50 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.06700
_cell_angle_gamma                90.00000
_cell_length_a                   9.52700
_cell_length_b                   8.65870
_cell_length_c                   5.13060
_cell_volume                     408.681
_database_code_amcsd             0004503
_diffrn_ambient_pressure         9.5e+06
_exptl_crystal_density_diffrn    3.520
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000015
The crystal structure of diopside at pressure to 10 GPa Sample: P = 10.16 GPa
Thompson, R. M.; Downs, R. T.; American Mineralogist 93 (2008) 177–186; doi:10.2138/am.2008.2684

data_1000016
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 10.16 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.03300
_cell_angle_gamma                90.00000
_cell_length_a                   9.51640
_cell_length_b                   8.64490
_cell_length_c                   5.12460
_cell_volume                     407.164
_database_code_amcsd             0004504
_diffrn_ambient_pressure         1.016e+07
_exptl_crystal_density_diffrn    3.533
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1000016
Ruby structure peculiarities derived from X-ray data. Localization of chromium atoms and electron deformation density
Tsirelson, V G; Antipin, M Y; Gerr, R G; Ozerov, R P; Struchkov, Y T; Physica Status Solidi, Sectio A: Applied Research 87 (1985) 425–433; doi:10.1002/pssa.2210870204

data_1000017
_publ_section_title
;
Ruby structure peculiarities derived from X-ray data. Localization of
chromium atoms and electron deformation density
;
_journal_coden_ASTM              PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first              425
_journal_page_last               433
_journal_paper_doi               10.1002/pssa.2210870204
_journal_volume                  87
_journal_year                    1985
_chemical_formula_structural     'Al2 O3'
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_chemical_name_systematic        'Aluminium oxide'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             102-05-16
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.7606(5)
_cell_length_b                   4.7606(5)
_cell_length_c                   12.994(1)
_cell_volume                     255.0
_refine_ls_R_factor_all          0.063
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1000017
A single-crystal infrared spectroscopic and X-ray diffraction study of untwinned San Benito perovskite containing O H groups
Beran, A; Libowitzky, E; Armbruster, T; Canadian Mineralogist 34 (1996) 803–809; doi:

data_1000022
_publ_section_title
;
A single-crystal infrared spectroscopic and X-ray diffraction study of
untwinned San Benito perovskite containing O H groups
;
_journal_coden_ASTM              CAMIA6
_journal_name_full               'Canadian Mineralogist'
_journal_page_first              803
_journal_page_last               809
_journal_volume                  34
_journal_year                    1996
_chemical_compound_source
;
from Benitoite Gem mine, San Benito Co., California,USA
;
_chemical_formula_structural     'Ca (Ti O3)'
_chemical_formula_sum            'Ca O3 Ti'
_chemical_name_mineral           Perovskite
_chemical_name_systematic        'Calcium titanate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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_formula_units_Z            4
_cell_length_a                   5.380(1)
_cell_length_b                   5.440(1)
_cell_length_c                   7.639(1)
_cell_volume                     223.6
_database_code_amcsd             0005501
_exptl_crystal_density_diffrn    4.039
_exptl_crystal_density_meas      4.03
_refine_ls_R_factor_all          0.027
_cod_database_code               1000022
data_1000023
_chemical_formula_sum            'Cu3 Fe4 O24 P6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.160(1)
_cell_angle_beta                 101.011(1)
_cell_angle_gamma                105.830(1)
_cell_length_a                   7.9296(1)
_cell_length_b                   9.3275(2)
_cell_length_c                   6.2555(1)
_cell_volume                     406.34(1)
_pd_block_id
2002-07-08|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name                   Cu3Fe4(PO4)6
_cod_original_formula_sum        'Cu3 Fe4 P6 O24'
_cod_database_code               1000023