LMucko/crystallography-open-database huggingface dataset:
Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
Zhou, Yongkai; Adams, Stefan; Rao, R. Prasada; Edwards, Doreen D.; Neiman, Arkady; Pestereva, N.; Chemistry of Materials 20 (2008) 6335–; doi:10.1021/cm800466y

data_4001186
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         ' Sc2(WO4)3 '
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_chemical_melting_point          1913
_chemical_name_common            ' Scandium Tungstate '
_chemical_name_systematic        ' Scandium Tungstate '
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_audit_creation_date             2008-01-25T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-01-25T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.67845(8)
_cell_length_b                   13.32378(11)
_cell_length_c                   9.58721(8)
_cell_measurement_temperature    200
_cell_volume                     1236.305(18)
_computing_structure_refinement  GSAS
_pd_block_id
2008-01-25T12:03|T11K|Zhou_Yongkai|Philips_Xpert
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cm800466y_si_005.cif
_cod_data_source_block           T200K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 1913K ' was changed to '1913' - the
value should be numeric and without a unit
designator.

'_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 (26
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 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1236.305(22)
_cod_database_code               4001186
Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
Zhou, Yongkai; Adams, Stefan; Rao, R. Prasada; Edwards, Doreen D.; Neiman, Arkady; Pestereva, N.; Chemistry of Materials 20 (2008) 6335–; doi:10.1021/cm800466y

data_4001187
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         ' Sc2(WO4)3 '
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_chemical_melting_point          1913
_chemical_name_common            ' Scandium Tungstate '
_chemical_name_systematic        ' Scandium Tungstate '
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_audit_creation_date             2008-01-25T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-01-25T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.67514(7)
_cell_length_b                   13.32701(9)
_cell_length_c                   9.58449(7)
_cell_measurement_temperature    250
_cell_volume                     1235.831(15)
_computing_structure_refinement  GSAS
_pd_block_id
2008-01-25T12:03|T11K|Zhou_Yongkai|Philips_Xpert
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cm800466y_si_006.cif
_cod_data_source_block           T250K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 1913K ' was changed to '1913' - the
value should be numeric and without a unit
designator.

'_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 (26
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 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1235.830(18)
_cod_database_code               4001187
Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
Zhou, Yongkai; Adams, Stefan; Rao, R. Prasada; Edwards, Doreen D.; Neiman, Arkady; Pestereva, N.; Chemistry of Materials 20 (2008) 6335–; doi:10.1021/cm800466y

data_4001206
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         ' Sc2(WO4)3 '
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_chemical_melting_point          1913
_chemical_name_common            ' Scandium Tungstate '
_chemical_name_systematic        ' Scandium Tungstate '
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_audit_creation_date             2008-01-25T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-01-25T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.61797(6)
_cell_length_b                   13.35797(8)
_cell_length_c                   9.54552(6)
_cell_measurement_temperature    1250
_cell_volume                     1226.376(13)
_computing_structure_refinement  GSAS
_pd_block_id
2008-01-25T12:03|T11K|Zhou_Yongkai|Philips_Xpert
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cm800466y_si_026.cif
_cod_data_source_block           T1250K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 1913K ' was changed to '1913' - the
value should be numeric and without a unit
designator.

'_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 (26
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 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1226.376(15)
_cod_database_code               4001206
Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
Zhou, Yongkai; Adams, Stefan; Rao, R. Prasada; Edwards, Doreen D.; Neiman, Arkady; Pestereva, N.; Chemistry of Materials 20 (2008) 6335–; doi:10.1021/cm800466y

data_4001207
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'O12 Sc6 W'
_chemical_formula_weight         645.57
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                98.928(5)
_cell_angle_beta                 98.928
_cell_angle_gamma                98.928
_cell_formula_units_Z            1
_cell_length_a                   6.13228(26)
_cell_length_b                   6.13228
_cell_length_c                   6.13228
_cell_volume                     221.220(10)
_pd_block_id
2008-01-25T12:32|T1250KF2PHASE_phase2|Zhou_Yongkai||
_pd_phase_name                   Sc6WO12
_cod_data_source_file            cm800466y_si_026.cif
_cod_data_source_block           T1250KF2PHASE_phase_2
_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 (27
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 (31 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        221.219(26)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4001207
Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
Zhou, Yongkai; Adams, Stefan; Rao, R. Prasada; Edwards, Doreen D.; Neiman, Arkady; Pestereva, N.; Chemistry of Materials 20 (2008) 6335–; doi:10.1021/cm800466y

data_4001208
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         ' Sc2(WO4)3 '
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_chemical_melting_point          1913
_chemical_name_common            ' Scandium Tungstate '
_chemical_name_systematic        ' Scandium Tungstate '
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_audit_creation_date             2008-01-25T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-01-25T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.61588(6)
_cell_length_b                   13.35786(9)
_cell_length_c                   9.54392(6)
_cell_measurement_temperature    1300
_cell_volume                     1225.893(14)
_computing_structure_refinement  GSAS
_pd_block_id
2008-01-25T12:03|T11K|Zhou_Yongkai|Philips_Xpert
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cm800466y_si_027.cif
_cod_data_source_block           T1300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 1913K ' was changed to '1913' - the
value should be numeric and without a unit
designator.

'_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 (26
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 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1225.894(17)
_cod_database_code               4001208
Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
Zhou, Yongkai; Adams, Stefan; Rao, R. Prasada; Edwards, Doreen D.; Neiman, Arkady; Pestereva, N.; Chemistry of Materials 20 (2008) 6335–; doi:10.1021/cm800466y

data_4001209
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'O12 Sc6 W'
_chemical_formula_weight         645.57
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                98.9226(17)
_cell_angle_beta                 98.9226
_cell_angle_gamma                98.9226
_cell_formula_units_Z            1
_cell_length_a                   6.13563(10)
_cell_length_b                   6.13563
_cell_length_c                   6.13563
_cell_volume                     221.594(4)
_pd_block_id
2008-01-25T12:33|T1300KF2PHASE_phase2|Zhou_Yongkai||
_pd_phase_name                   Sc6WO12
_cod_data_source_file            cm800466y_si_027.cif
_cod_data_source_block           T1300KF2PHASE_phase_2
_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 (36
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 (39 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        221.594(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4001209
Long-Range Antiferromagnetic Ordering in the Novel Magnetically Frustrated Rock Salt Oxide System: Li3Mg2RuO6
Derakhshan, Shahab; Greedan, John E.; Katsumata, Tetsuhiro; Cranswick, Lachlan M. D.; Chemistry of Materials 20 (2008) 5714–; doi:10.1021/cm801161r

data_4001243
_publ_section_title
;
 Long-Range Antiferromagnetic Ordering in the Novel Magnetically
 Frustrated Rock Salt Oxide System: Li3Mg2RuO6
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5714
_journal_paper_doi               10.1021/cm801161r
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Li3.06 Mg1.94 O6 Ru'
_chemical_formula_weight         265.48
_chemical_name_systematic        ' ?'
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.87589(18)
_cell_length_b                   8.42064(11)
_cell_length_c                   17.6455(5)
_cell_volume                     873.08(4)
_pd_block_id                     2007-11-20T17:43|RTFINAL_phase1|li3mg2ruo6||
_pd_phase_name
'from C:/Shahab/McMaster/Crystal structures/Powder/Rietveld/Li3Mg2R'
_pd_proc_ls_pref_orient_corr
;   Spherical Harmonic ODF
 PHASE 5 spherical harmonic order=  8
 The sample symmetry is: cylindrical (fiber texture)
 Index =  2  0  0   Coeff=    0.0788
 Index =  2  0  2   Coeff=    0.0195
 Index =  4  0  0   Coeff=   -0.1461
 Index =  4  0  2   Coeff=   -0.0370
 Index =  4  0  4   Coeff=   -0.0188
 Index =  6  0  0   Coeff=   -0.0523
 Index =  6  0  2   Coeff=    0.1945
 Index =  6  0  4   Coeff=    0.0962
 Index =  6  0  6   Coeff=    0.0638
 Index =  8  0  0   Coeff=   -0.0046
 Index =  8  0  2   Coeff=    0.0193
 Index =  8  0  4   Coeff=    0.4480
 Index =  8  0  6   Coeff=   -0.5024
 Index =  8  0  8   Coeff=   -0.2085
;
_cod_data_source_file            cm801161r-file013.cif
_cod_data_source_block           RTFINAL_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 (218
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 (2076 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        873.079(16)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4001243
Proof of Supervalent Doping in Olivine LiFePO4
Wagemaker, Marnix; Ellis, Brian L.; Lützenkirchen-Hecht, Dirk; Mulder, Fokko M.; Nazar, Linda F.; Chemistry of Materials 20 (2008) 6313–; doi:10.1021/cm801781k

data_4001267
_publ_section_title
;
 Proof of Supervalent Doping in Olivine LiFePO4
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6313
_journal_paper_doi               10.1021/cm801781k
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Fe0.99 Li0.9 O4 P Zr0.03'
_chemical_formula_weight         159.17
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2008-08-22T14:16
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-08-22T14:16  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.32421(13)
_cell_length_b                   6.00449(7)
_cell_length_c                   4.69830(6)
_cell_volume                     291.255(6)
_pd_block_id                     2008-08-22T14:16|POL41258-ANI|mw|Overall
_pd_phase_name
'from C:/Marnix/MarnixDATA/ElasticND/LiFePO4-GEM2005/LiFePO4/LFPO.E'
_cod_data_source_file            cm801781k_si_003.cif
_cod_data_source_block           POL41258-ANI_publ
_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 (129
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 (320 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        291.255(8)
_cod_original_formula_sum        'Fe0.99 Li0.90 O4 P Zr0.03'
_cod_database_code               4001267
Proof of Supervalent Doping in Olivine LiFePO4
Wagemaker, Marnix; Ellis, Brian L.; Lützenkirchen-Hecht, Dirk; Mulder, Fokko M.; Nazar, Linda F.; Chemistry of Materials 20 (2008) 6313–; doi:10.1021/cm801781k

data_4001268
_publ_section_title
;
 Proof of Supervalent Doping in Olivine LiFePO4
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6313
_journal_paper_doi               10.1021/cm801781k
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Fe1.08 O4 P'
_chemical_formula_weight         155.46
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.81363
_cell_length_b                   5.81776
_cell_length_c                   4.78301
_cell_volume                     273.078
_pd_block_id                     2008-08-22T14:16|POL41258-ANI_phase2|mw||
_pd_phase_name                   FePO4
_cod_data_source_file            cm801781k_si_003.cif
_cod_data_source_block           POL41258-ANI_phase_2
_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 (19
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 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        273.07764
_cod_database_code               4001268