LMucko/crystallography-open-database huggingface dataset:
Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of New Electrophilic Group-Transfer Reagents.
Talavera, Garazi; Peña, Javier; Alcarazo, Manuel; Journal of the American Chemical Society 137 (2015) 8704–8707; doi:10.1021/jacs.5b05287

data_4123885
_publ_section_title
;
 Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of
 New Electrophilic Group-Transfer Reagents.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8704
_journal_page_last               8707
_journal_paper_doi               10.1021/jacs.5b05287
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        dichloromethane
_chemical_formula_moiety         'C12 H20 N3 S, Br'
_chemical_formula_sum            'C12 H20 Br N3 S'
_chemical_formula_weight         318.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_block_code                TAH-TA-335-01
_audit_creation_date             2014-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3841(9)
_cell_length_b                   10.5701(12)
_cell_length_c                   11.6763(13)
_cell_volume                     1528.4(3)
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0794
_cod_data_source_file            ja5b05287_si_002.cif
_cod_data_source_block           9010sadabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123885--4123889.cif.
;
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4123885
Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of New Electrophilic Group-Transfer Reagents.
Talavera, Garazi; Peña, Javier; Alcarazo, Manuel; Journal of the American Chemical Society 137 (2015) 8704–8707; doi:10.1021/jacs.5b05287

data_4123886
_publ_section_title
;
 Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of
 New Electrophilic Group-Transfer Reagents.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8704
_journal_page_last               8707
_journal_paper_doi               10.1021/jacs.5b05287
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        tetrahydrofuran,dichloromethane
_chemical_formula_moiety         'C17 H13 N O2'
_chemical_formula_sum            'C17 H13 N O2'
_chemical_formula_weight         263.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_block_code                TAH-TA-499-01
_audit_creation_date             2015-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.331(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.351(3)
_cell_length_b                   7.2231(14)
_cell_length_c                   19.351(3)
_cell_measurement_reflns_used    58741
_cell_volume                     2536.3(8)
_cod_data_source_file            ja5b05287_si_004.cif
_cod_data_source_block           9274
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123885--4123889.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4123886
Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of New Electrophilic Group-Transfer Reagents.
Talavera, Garazi; Peña, Javier; Alcarazo, Manuel; Journal of the American Chemical Society 137 (2015) 8704–8707; doi:10.1021/jacs.5b05287

data_4123888
_publ_section_title
;
 Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of
 New Electrophilic Group-Transfer Reagents.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8704
_journal_page_last               8707
_journal_paper_doi               10.1021/jacs.5b05287
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        acetonitrile,diethylether
_chemical_formula_moiety         'C12 H20 N3 S, F6 Sb'
_chemical_formula_sum            'C12 H20 F6 N3 S Sb'
_chemical_formula_weight         474.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_block_code                TAH-TA-468-01
_audit_creation_date             2015-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.334(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8037(9)
_cell_length_b                   9.0136(5)
_cell_length_c                   17.8195(14)
_cell_volume                     1733.8(2)
_cod_data_source_file            ja5b05287_si_003.cif
_cod_data_source_block           9250sadabs
_cod_depositor_comments
'Adding full bibliography for 4123885--4123889.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4123888
Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of New Electrophilic Group-Transfer Reagents.
Talavera, Garazi; Peña, Javier; Alcarazo, Manuel; Journal of the American Chemical Society 137 (2015) 8704–8707; doi:10.1021/jacs.5b05287

data_4123889
_publ_section_title
;
 Dihalo(imidazolium)sulfuranes: A Versatile Platform for the Synthesis of
 New Electrophilic Group-Transfer Reagents.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8704
_journal_page_last               8707
_journal_paper_doi               10.1021/jacs.5b05287
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_compound_source        dichlormethane
_chemical_formula_moiety         'C16 H25 N2 O2, Sb F6'
_chemical_formula_sum            'C16 H25 F6 N2 O2 S Sb'
_chemical_formula_weight         545.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_block_code                TAH-TA-519-01
_audit_creation_date             2015-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0118(3)
_cell_length_b                   9.0638(3)
_cell_length_c                   26.0781(8)
_cell_measurement_reflns_used    6042
_cell_volume                     2130.09(12)
_cod_data_source_file            ja5b05287_si_005.cif
_cod_data_source_block           9330sad
_cod_depositor_comments
'Adding full bibliography for 4123885--4123889.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4123889
Crystal Structures of Phenyltrimethylammonium Salts of Tetrabromoselenate(II) Bromide, [C6H5(CH3)3N]2[SeBr4].[C6H5(CH3)3N]Br and a Mixed Tetra(bromo/chloro)selenate(II).
Hauge, Sverre; Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 52 (1998) 441–444; doi:10.3891/acta.chem.scand.52-0441

data_1520730
_publ_section_title
;
 Crystal Structures of Phenyltrimethylammonium Salts of
 Tetrabromoselenate(II) Bromide, [C6H5(CH3)3N]2[SeBr4].[C6H5(CH3)3N]Br and
 a Mixed Tetra(bromo/chloro)selenate(II).
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              441
_journal_page_last               444
_journal_paper_doi               10.3891/acta.chem.scand.52-0441
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C27 H42 Br5 N3 Se'
_chemical_formula_weight         887.15
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.061(2)
_cell_length_b                   13.872(4)
_cell_length_c                   25.894(5)
_cell_volume                     3254.7(13)
_diffrn_ambient_temperature      105
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.32
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      1.78
_exptl_crystal_F_000             1736
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3472
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_gt          0.0775
_cod_data_source_file            Acta-Chem-Scand-1998-52-441-444-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3254.7(12)
_cod_database_code               1520730
Crystal Structures of Phenyltrimethylammonium Salts of Tetrabromoselenate(II) Bromide, [C6H5(CH3)3N]2[SeBr4].[C6H5(CH3)3N]Br and a Mixed Tetra(bromo/chloro)selenate(II).
Hauge, Sverre; Janickis, Vitalijus; Maroy, Kjartan; Acta Chemica Scandinavica 52 (1998) 441–444; doi:10.3891/acta.chem.scand.52-0441

data_1520731
_publ_section_title
;
 Crystal Structures of Phenyltrimethylammonium Salts of
 Tetrabromoselenate(II) Bromide, [C6H5(CH3)3N]2[SeBr4].[C6H5(CH3)3N]Br and
 a Mixed Tetra(bromo/chloro)selenate(II).
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              441
_journal_page_last               444
_journal_paper_doi               10.3891/acta.chem.scand.52-0441
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C27 H42 Br2.9 Cl2.1 N3 Se'
_chemical_formula_weight         792.89
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.998(2)
_cell_length_b                   13.787(3)
_cell_length_c                   25.570(5)
_cell_volume                     3172.1(12)
_diffrn_ambient_temperature      112
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.01
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      1.64
_exptl_crystal_F_000             1583
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2566
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_gt          0.0979
_cod_data_source_file            Acta-Chem-Scand-1998-52-441-444-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3172.1(11)
_cod_database_code               1520731
Synthesis and Crystal Structures of Phenyltrimethylammonium Salts of Hexabromotellurate(IV), [C6H5(CH3)3N]2[TeBr6], and catena-poly[(Di-mu-bromobis(tetrabromotellurate(IV)))-mu-bromine], [C6H5(CH3)3N]2n[Te2Br10.Br2]n
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 52 (1998) 445–449; doi:10.3891/acta.chem.scand.52-0445

data_1520732
_publ_section_title
;
 Synthesis and Crystal Structures of Phenyltrimethylammonium Salts of
 Hexabromotellurate(IV), [C6H5(CH3)3N]2[TeBr6], and
 catena-poly[(Di-mu-bromobis(tetrabromotellurate(IV)))-mu-bromine],
 [C6H5(CH3)3N]2n[Te2Br10.Br2]n
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              445
_journal_page_last               449
_journal_paper_doi               10.3891/acta.chem.scand.52-0445
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C18 H28 Br6 N2 Te'
_chemical_formula_weight         879.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 103.89(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.314(1)
_cell_length_b                   10.746(1)
_cell_length_c                   8.947(1)
_cell_volume                     1336.0(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    10.01
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_F_000             824
_refine_ls_goodness_of_fit_ref   1.99
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1883
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1998-52-445-449-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C18 H28 N2 Br6 Te'
_cod_database_code               1520732
Synthesis and Crystal Structures of Phenyltrimethylammonium Salts of Hexabromotellurate(IV), [C6H5(CH3)3N]2[TeBr6], and catena-poly[(Di-mu-bromobis(tetrabromotellurate(IV)))-mu-bromine], [C6H5(CH3)3N]2n[Te2Br10.Br2]n
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 52 (1998) 445–449; doi:10.3891/acta.chem.scand.52-0445

data_1520733
_publ_section_title
;
 Synthesis and Crystal Structures of Phenyltrimethylammonium Salts of
 Hexabromotellurate(IV), [C6H5(CH3)3N]2[TeBr6], and
 catena-poly[(Di-mu-bromobis(tetrabromotellurate(IV)))-mu-bromine],
 [C6H5(CH3)3N]2n[Te2Br10.Br2]n
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              445
_journal_page_last               449
_journal_paper_doi               10.3891/acta.chem.scand.52-0445
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C18 H28 Br12 N2 Te2'
_chemical_formula_weight         1486.6
_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                95.39(1)
_cell_angle_beta                 101.88(1)
_cell_angle_gamma                90.44(1)
_cell_formula_units_Z            1
_cell_length_a                   8.909(1)
_cell_length_b                   8.989(1)
_cell_length_c                   11.845(1)
_cell_volume                     923.81(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    14.46
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_F_000             674
_refine_ls_goodness_of_fit_ref   2.18
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2793
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            Acta-Chem-Scand-1998-52-445-449-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The y coordinate of C2 was changed from 0.0777 to  0.9223
(guessed)
;
_cod_original_formula_sum        'C18 H28 N2 Br12 Te2'
_cod_database_code               1520733
Thermal Analysis and Crystal Structure of Tetragonal Strontium Oxalate Dihydrate and of Triclinic Strontium Oxalate Hydrate
Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 52 (1998) 508–512; doi:10.3891/acta.chem.scand.52-0508

data_1520767
_publ_section_title
;
 Thermal Analysis and Crystal Structure of Tetragonal Strontium Oxalate
 Dihydrate and of Triclinic Strontium Oxalate Hydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              508
_journal_page_last               512
_journal_paper_doi               10.3891/acta.chem.scand.52-0508
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C2 D2 O5 Sr'
_chemical_formula_weight         195.638
_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                108.63(2)
_cell_angle_beta                 109.48(2)
_cell_angle_gamma                77.49(2)
_cell_formula_units_Z            2
_cell_length_a                   6.489(2)
_cell_length_b                   6.514(2)
_cell_length_c                   6.461(2)
_cell_volume                     242.12(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.8
_exptl_crystal_density_diffrn    2.72
_refine_ls_number_reflns         1022
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.069
_cod_data_source_file            Acta-Chem-Scand-1998-52-508-512-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        20
_cod_database_code               1520767
Thermal Analysis and Crystal Structure of Tetragonal Strontium Oxalate Dihydrate and of Triclinic Strontium Oxalate Hydrate
Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 52 (1998) 508–512; doi:10.3891/acta.chem.scand.52-0508

data_1520768
_publ_section_title
;
 Thermal Analysis and Crystal Structure of Tetragonal Strontium Oxalate
 Dihydrate and of Triclinic Strontium Oxalate Hydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              508
_journal_page_last               512
_journal_paper_doi               10.3891/acta.chem.scand.52-0508
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C2 D2 O5 Sr'
_chemical_formula_weight         195.638
_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                108.650(4)
_cell_angle_beta                 109.171(4)
_cell_angle_gamma                77.277(4)
_cell_formula_units_Z            2
_cell_length_a                   6.4877(6)
_cell_length_b                   6.5090(6)
_cell_length_c                   6.4586(6)
_cell_volume                     242.05(4)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.594
_pd_proc_ls_prof_R_factor        0.049
_cod_data_source_file            Acta-Chem-Scand-1998-52-508-512-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Neutron powder diffraction, Rietveld refinements, Fullprof software
RF = 0.127
No thermal parameter provided, all values settted to B = 1
;
_cod_database_code               1520768
Thermal Analysis and Crystal Structure of Tetragonal Strontium Oxalate Dihydrate and of Triclinic Strontium Oxalate Hydrate
Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 52 (1998) 508–512; doi:10.3891/acta.chem.scand.52-0508

data_1520769
_publ_section_title
;
 Thermal Analysis and Crystal Structure of Tetragonal Strontium Oxalate
 Dihydrate and of Triclinic Strontium Oxalate Hydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              508
_journal_page_last               512
_journal_paper_doi               10.3891/acta.chem.scand.52-0508
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C2 D4 O6 Sr'
_chemical_formula_weight         215.638
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7827(8)
_cell_length_b                   12.7827(8)
_cell_length_c                   7.5050(4)
_cell_volume                     1226.30(13)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.586
_pd_proc_ls_prof_R_factor        0.053
_cod_data_source_file            Acta-Chem-Scand-1998-52-508-512-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Neutron powder diffraction, Rietveld refinements, Fullprof software
RF = 0.087
;
_cod_original_cell_volume        1226.30(17)
_cod_database_code               1520769