LMucko/crystallography-open-database huggingface dataset:
Sn~2-2x~Sb~x~Fe~x~O~4~ Solid Solutions as Possible Inert Anode Materials in Aluminum Electrolysis
Govorov, V. A.; Abakumov, A. M.; Rozova, M. G.; Borzenko, A. G.; Vassiliev, S. Yu.; Mazin, V. M.; Afanasov, M. I.; Fabritchnyi, P. B.; Tsirlina, G. A.; Antipov, E. V.; Morozova, E. N.; Gippius, A. A.; Ivanov, V. V.; Tendeloo, G. Van; Chemistry of Materials 17 (2005) 3004–3011; doi:10.1021/cm048145i

data_4000505
_publ_section_title
;
 Sn~2-2x~Sb~x~Fe~x~O~4~ Solid Solutions as Possible Inert Anode Materials in
 Aluminum Electrolysis
;
_journal_coden_ASTM              CMATEX
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3004
_journal_page_last               3011
_journal_paper_doi               10.1021/cm048145i
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'Fe0.26 O4 Sb0.26 Sn1.48'
_chemical_formula_weight         285.8
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.70557
_cell_length_b                   4.70557
_cell_length_c                   3.15451
_cell_volume                     69.848
_exptl_crystal_density_diffrn    6.746
_cod_original_sg_symbol_Hall     '-P 4n;-2n'
_cod_database_code               4000505
; Chemistry of Materials  (2005) –; doi:10.1021/cm050185e

data_4000506
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050185e
_journal_year                    2005
_chemical_formula_sum            'C4 H19 N3 O12 P2 V2'
_chemical_formula_weight         465.04
_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                90.00
_cell_angle_beta                 117.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8461(6)
_cell_length_b                   9.9884(4)
_cell_length_c                   18.4530(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2920.44(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.115
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000506
; Chemistry of Materials  (2005) –; doi:10.1021/cm050185e

data_4000507
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050185e
_journal_year                    2005
_chemical_formula_sum            'C9 H29 N3 O13 P2 V2'
_chemical_formula_weight         551.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4110(9)
_cell_length_b                   10.1948(8)
_cell_length_c                   17.9768(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2029.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.804
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000507
; Chemistry of Materials  (2005) –; doi:10.1021/cm050185e

data_4000508
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050185e
_journal_year                    2005
_chemical_formula_sum            'C13 H35 N2 O16 P2 V3'
_chemical_formula_weight         690.19
_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                90.00
_cell_angle_beta                 96.939(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.151(2)
_cell_length_b                   10.9634(19)
_cell_length_c                   18.312(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2620.7(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.749
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000508
; Chemistry of Materials  (2005) –; doi:10.1021/cm050185e

data_4000509
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050185e
_journal_year                    2005
_chemical_formula_sum            'C26 H61.5 K0.5 N4 O26 P4 V5'
_chemical_formula_weight         1244.42
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3569(3)
_cell_length_b                   16.3569(3)
_cell_length_c                   36.1381(15)
_cell_measurement_temperature    294(2)
_cell_volume                     9668.7(5)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.710
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C26 H61.50 K0.50 N4 O26 P4 V5'
_cod_database_code               4000509
; Chemistry of Materials  (2005) –; doi:10.1021/cm0501968

data_4000510
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0501968
_journal_year                    2005
_chemical_formula_sum            'C5 H7 Fe2 N O9 P'
_chemical_formula_weight         367.79
_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                90.00
_cell_angle_beta                 98.2140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7286(2)
_cell_length_b                   7.5874(2)
_cell_length_c                   17.9816(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1043.62(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.341
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000510
Comparative Study of Inorganic Cluster–Surfactant Arrays
Nyman, May; Ingersoll, David; Singh, Seema; Bonhomme, François; Alam, Todd M.; Brinker, C. Jeffrey; Rodriguez, Mark A.; Chemistry of Materials 17 (2005) 2885–2895; doi:10.1021/cm0503174

data_4000511
_publ_section_title
;
 Comparative Study of Inorganic Cluster--Surfactant Arrays
;
_journal_coden_ASTM              CMATEX
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2885
_journal_page_last               2895
_journal_paper_doi               10.1021/cm0503174
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'C76 H168 Mo12 N4 O40 Si'
_chemical_formula_weight         2957.51
_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                90.00
_cell_angle_beta                 93.443(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.136(1)
_cell_length_b                   20.139(2)
_cell_length_c                   41.030(3)
_cell_measurement_temperature    203(2)
_cell_volume                     10834.7(17)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.813
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000511
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000512
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Ni4 S20 Ti8 Tl6.69'
_chemical_formula_weight         2626.01
_chemical_name_common            'Thallium Nickel Titanium Sulfide'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.216(5)
_cell_length_b                   3.4631(11)
_cell_length_c                   15.057(5)
_cell_measurement_temperature    175(5)
_cell_volume                     793.5(4)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    5.496
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000512
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000513
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'In P2 Se6 Tl'
_chemical_formula_weight         854.89
_chemical_name_common            'Thallium Indium Phosphorus Selenide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.553(5)
_cell_angle_beta                 93.735(5)
_cell_angle_gamma                113.451(4)
_cell_formula_units_Z            2
_cell_length_a                   6.4310(14)
_cell_length_b                   7.5002(16)
_cell_length_c                   12.124(3)
_cell_measurement_temperature    175(5)
_cell_volume                     521.20(19)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    5.447
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000513
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000514
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Ge La Se4 Tl'
_chemical_formula_weight         731.71
_chemical_name_common            'Thallium Lanthanum Germanium Selenide'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.495(2)
_cell_length_b                   7.1318(14)
_cell_length_c                   19.172(4)
_cell_measurement_temperature    175(5)
_cell_volume                     1571.8(5)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    6.184
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000514
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000515
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'P S5 Ti Tl'
_chemical_formula_weight         443.54
_chemical_name_common            'Thallium Titanium Phosphorus Sulfide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.241(13)
_cell_angle_beta                 97.63(2)
_cell_angle_gamma                91.926(16)
_cell_formula_units_Z            2
_cell_length_a                   6.228(5)
_cell_length_b                   7.040(5)
_cell_length_c                   9.012(6)
_cell_measurement_temperature    175(5)
_cell_volume                     375.0(5)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    3.928
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000515
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000516
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Ag4.06 Sn2 Te8 Tl4'
_chemical_formula_weight         2513.61
_chemical_name_common            'Thallium Silver Tin Telluride'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.539(3)
_cell_length_b                   8.539(3)
_cell_length_c                   7.391(3)
_cell_measurement_temperature    175(5)
_cell_volume                     538.9(3)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    7.725
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000516
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000517
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Au P Se3 Tl'
_chemical_formula_weight         669.20
_chemical_name_common            'Thallium Gold Phosphorus Selenide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.164(2)
_cell_length_b                   7.1230(14)
_cell_length_c                   8.2703(17)
_cell_measurement_temperature    175(5)
_cell_volume                     619.5(2)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    7.175
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4000517
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000518
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Au Se3 Sn Tl'
_chemical_formula_weight         756.94
_chemical_name_common            'Thallium Gold Tin Selenide'
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   11.4513(7)
_cell_length_b                   11.4513(7)
_cell_length_c                   20.071(3)
_cell_measurement_temperature    175(5)
_cell_volume                     2632.0(5)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    7.641
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4000518
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000519
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Bi P2 S7 Tl2'
_chemical_formula_weight         904.08
_chemical_name_common            'Thallium Bismuth Phosphorus Sulfide'
_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                 121.199(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.964(7)
_cell_length_b                   6.694(2)
_cell_length_c                   18.472(6)
_cell_measurement_temperature    175(5)
_cell_volume                     2429.0(13)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    4.944
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4000519
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000520
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Ce P2 S7 Tl2'
_chemical_formula_weight         835.22
_chemical_name_common            'Thallium Cerium Phosphorus Sulfide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.200(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2695(15)
_cell_length_b                   6.6748(11)
_cell_length_c                   19.639(3)
_cell_measurement_temperature    175(5)
_cell_volume                     1202.7(3)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    4.613
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4000520
; Chemistry of Materials  (2005) –; doi:10.1021/cm050412c

data_4000521
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Cu P Se3 Tl'
_chemical_formula_weight         535.78
_chemical_name_common            'Thallium Copper Phosphorus Selenide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.204(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.494(2)
_cell_length_b                   9.283(3)
_cell_length_c                   8.522(2)
_cell_measurement_temperature    175(5)
_cell_volume                     592.8(3)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    6.002
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4000521