LMucko/crystallography-open-database huggingface dataset:
Structures of Na~0.74~WO~3~
Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.; Acta Crystallographica Section B 59 (2003) 584–587; doi:10.1107/S0108768103015738

data_2103982
_publ_section_title
;
 Structures of Na~0.74~WO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               587
_journal_paper_doi               10.1107/S0108768103015738
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Na0.74 O3 W'
_chemical_formula_weight         248.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.857719(7)
_cell_length_b                   3.857719
_cell_length_c                   3.857719
_cell_volume                     57.41056(10)
_cod_data_source_file            ws0005.cif
_cod_data_source_block           G24741_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (96 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (96 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        57.41055
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_database_code               2103982
Structures of Na~0.74~WO~3~
Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.; Acta Crystallographica Section B 59 (2003) 584–587; doi:10.1107/S0108768103015738

data_2103983
_publ_section_title
;
 Structures of Na~0.74~WO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               587
_journal_paper_doi               10.1107/S0108768103015738
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Na0.74 O3 W'
_chemical_formula_weight         248.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.44556(2)
_cell_length_b                   5.445564
_cell_length_c                   3.85598(3)
_cell_volume                     114.3458(10)
_cod_data_source_file            ws0005.cif
_cod_data_source_block           G24746_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (64 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        114.34599
_cod_database_code               2103983
Structures of Na~0.74~WO~3~
Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.; Acta Crystallographica Section B 59 (2003) 584–587; doi:10.1107/S0108768103015738

data_2103984
_publ_section_title
;
 Structures of Na~0.74~WO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               587
_journal_paper_doi               10.1107/S0108768103015738
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Na0.74 O3 W'
_chemical_formula_weight         248.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.70190(3)
_cell_length_b                   7.701902
_cell_length_c                   7.69267(6)
_cell_volume                     456.324(4)
_cod_data_source_file            ws0005.cif
_cod_data_source_block           G24749_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (135 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (135 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        456.3237
_cod_database_code               2103984
Structures of Na~0.74~WO~3~
Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.; Acta Crystallographica Section B 59 (2003) 584–587; doi:10.1107/S0108768103015738

data_2103985
_publ_section_title
;
 Structures of Na~0.74~WO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               587
_journal_paper_doi               10.1107/S0108768103015738
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Na0.74 O3 W'
_chemical_formula_weight         248.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.693272(17)
_cell_length_b                   7.693272
_cell_length_c                   7.693272
_cell_volume                     455.3373(10)
_cod_data_source_file            ws0005.cif
_cod_data_source_block           G24752_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (119 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (119 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        455.33737
_cod_database_code               2103985
Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data
Chernyshev, Vladimir V.; Machon, Denis; Fitch, Andrew N.; Zaitsev, Sergei A.; Yatsenko, Alexandr V.; Shmakov, Alexandr N.; Weber, Hans-Peter; Acta Crystallographica Section B 59 (2003) 787–793; doi:10.1107/S0108768103022729

data_2104017
_publ_section_title
;
 Protonation site and hydrogen bonding in anhydrous and hydrated
 crystalline forms of doxazosin mesylate from powder data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              787
_journal_page_last               793
_journal_paper_doi               10.1107/S0108768103022729
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C23 H26 N5 O5 1+, C H3 S O3 1-'
_chemical_formula_sum            'C24 H29 N5 O8 S'
_chemical_formula_weight         547.58
_chemical_name_common            'doxazosin mesylate'
_chemical_name_systematic
;
4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]-
6,7-dimethoxyquinazoline methanesulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.715(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.259(2)
_cell_length_b                   7.7634(5)
_cell_length_c                   20.9373(12)
_cell_measurement_temperature    295(2)
_cell_volume                     5026.3(6)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_molecular_graphics    'PLUTON-92 (Spek, 1992)'
_computing_publication_material  MRIA
_computing_structure_refinement  MRIA
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.799850(10)
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    35
_refine_ls_number_parameters     177
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      2.27
_refine_ls_shift/su_max          .03
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sx5006.cif
_cod_data_source_block           doxA
_cod_original_cell_volume        5026.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2104017
Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data
Chernyshev, Vladimir V.; Machon, Denis; Fitch, Andrew N.; Zaitsev, Sergei A.; Yatsenko, Alexandr V.; Shmakov, Alexandr N.; Weber, Hans-Peter; Acta Crystallographica Section B 59 (2003) 787–793; doi:10.1107/S0108768103022729

data_2104018
_publ_section_title
;
 Protonation site and hydrogen bonding in anhydrous and hydrated
 crystalline forms of doxazosin mesylate from powder data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              787
_journal_page_last               793
_journal_paper_doi               10.1107/S0108768103022729
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C23 H26 N5 O5 1+, C H3 S O3 1-, 2(H2 O)'
_chemical_formula_sum            'C24 H33 N5 O10 S'
_chemical_formula_weight         583.61
_chemical_name_common            'doxazosin mesylate dihydrate'
_chemical_name_systematic
;
4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]-
6,7-dimethoxyquinazoline methanesulfonate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.372(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.2956(6)
_cell_length_b                   32.1542(15)
_cell_length_c                   10.6473(8)
_cell_measurement_temperature    295(2)
_cell_volume                     2710.5(3)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_molecular_graphics    'PLUTON-92 (Spek, 1992)'
_computing_publication_material  MRIA
_computing_structure_refinement  MRIA
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699990(10)
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    35
_refine_ls_number_parameters     185
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      2.63
_refine_ls_shift/su_max          .03
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sx5006.cif
_cod_data_source_block           doxG
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104018
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104022
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Ge O2'
_chemical_formula_structural     'Ge O2'
_chemical_formula_sum            'Ge O2'
_chemical_formula_weight         104.6088
_chemical_name_systematic        ' germanium dioxide'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.2499(7)
_cell_length_b                   4.2024(7)
_cell_length_c                   2.8039(4)
_cell_volume                     50.077(14)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           I_phase_1
_cod_original_cell_volume        50.080(10)
_cod_database_code               2104022
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104023
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         Pt
_chemical_formula_structural     Pt
_chemical_formula_sum            Pt
_chemical_formula_weight         195.08
_chemical_name_systematic        ' platinum'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.8072(6)
_cell_length_b                   3.8072(6)
_cell_length_c                   3.8072(6)
_cell_volume                     55.184(15)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           I_phase_2
_cod_original_cell_volume        55.19(2)
_cod_database_code               2104023
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104024
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Ge O2'
_chemical_formula_structural     'Ge O2'
_chemical_formula_sum            'Ge O2'
_chemical_formula_weight         104.6088
_chemical_name_systematic        ' germanium dioxide'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.0519(6)
_cell_length_b                   5.0269(6)
_cell_length_c                   4.5223(6)
_cell_volume                     92.11(2)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           II_phase_1
_cod_database_code               2104024
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104025
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Cl Na'
_chemical_formula_weight         58.44247
_chemical_name_systematic        ' sodium chloride'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   2.8600(3)
_cell_length_b                   2.8600(3)
_cell_length_c                   2.8600(3)
_cell_volume                     23.394(4)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           II_phase_2
_cod_original_cell_volume        23.393(4)
_cod_database_code               2104025
Structural refinements of high-pressure phases in germanium dioxide
Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki; Acta Crystallographica Section B 59 (2003) 701–708; doi:10.1107/S0108768103021761

data_2104026
_publ_section_title
;
 Structural refinements of high-pressure phases in germanium dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              701
_journal_page_last               708
_journal_paper_doi               10.1107/S0108768103021761
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         Pt
_chemical_formula_structural     Pt
_chemical_formula_sum            Pt
_chemical_formula_weight         195.08
_chemical_name_systematic        ' platinum'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.7381(4)
_cell_length_b                   3.7381(4)
_cell_length_c                   3.7381(4)
_cell_volume                     52.234(10)
_cod_data_source_file            ws0004.cif
_cod_data_source_block           II_phase_3
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