LMucko/crystallography-open-database huggingface dataset:
Ternary rubidium rare-earth sulphides; synthesis and structure
Bronger, W.; Eyck, J.; Kruse, K.; Schmitz, D.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 213–216; doi:

data_4030796
_publ_section_title
;
 Ternary rubidium rare-earth sulphides; synthesis and structure
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              213
_journal_page_last               216
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Gd Rb S2'
_chemical_formula_weight         306.86
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.110(1)
_cell_length_b                   4.110(1)
_cell_length_c                   22.900(7)
_cell_volume                     335.00(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    26.386
_exptl_crystal_density_diffrn    4.563
_exptl_crystal_F_000             399
_refine_ls_number_parameters     8
_refine_ls_number_reflns         280
_refine_ls_R_factor_gt           0.028
_cod_data_source_file            EJSSIC-1996-33-213-216-7.cif
_cod_data_source_block           RbGdS2
_cod_original_cell_volume        335.0(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4030796
Ternary rubidium rare-earth sulphides; synthesis and structure
Bronger, W.; Eyck, J.; Kruse, K.; Schmitz, D.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 213–216; doi:

data_4030797
_publ_section_title
;
 Ternary rubidium rare-earth sulphides; synthesis and structure
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              213
_journal_page_last               216
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Rb S2 Tb'
_chemical_formula_weight         308.54
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.080(1)
_cell_length_b                   4.080(1)
_cell_length_c                   22.874(8)
_cell_volume                     329.76(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    27.803
_exptl_crystal_density_diffrn    4.661
_exptl_crystal_F_000             402
_refine_ls_number_parameters     8
_refine_ls_number_reflns         378
_refine_ls_R_factor_gt           0.044
_cod_data_source_file            EJSSIC-1996-33-213-216-8.cif
_cod_data_source_block           RbTbS2
_cod_original_cell_volume        329.8(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4030797
Ternary rubidium rare-earth sulphides; synthesis and structure
Bronger, W.; Eyck, J.; Kruse, K.; Schmitz, D.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 213–216; doi:

data_4030798
_publ_section_title
;
 Ternary rubidium rare-earth sulphides; synthesis and structure
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              213
_journal_page_last               216
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Dy Rb S2'
_chemical_formula_weight         312.11
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.060(2)
_cell_length_b                   4.060(2)
_cell_length_c                   22.885(18)
_cell_volume                     326.7(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    28.984
_exptl_crystal_density_diffrn    4.759
_exptl_crystal_F_000             405
_refine_ls_number_parameters     8
_refine_ls_number_reflns         206
_refine_ls_R_factor_gt           0.019
_cod_data_source_file            EJSSIC-1996-33-213-216-9.cif
_cod_data_source_block           RbDyS2
_cod_original_cell_volume        326.7(5)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4030798
A new rare-earth-metal nitride halide with unusual structural features: CsxNa(1-x)La9I16N4 - with a remark about the stoichiometric compounds ALa9I16N4 (A = Na, Rb, Cs)
Lulei, M.; Corbett, J. D.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 241–250; doi:

data_4030801
_publ_section_title
;
 A new rare-earth-metal nitride halide with unusual structural features:
 CsxNa(1-x)La9I16N4 - with a remark about the stoichiometric compounds
 ALa9I16N4 (A = Na, Rb, Cs)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              241
_journal_page_last               250
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Cs0.64 I16 La9 N4 Na0.36'
_chemical_formula_weight         3429.98
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.980(4)
_cell_length_b                   22.91(2)
_cell_length_c                   43.61(3)
_cell_volume                     8972(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.897
_exptl_crystal_density_diffrn    5.079
_exptl_crystal_F_000             11425
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1922
_refine_ls_R_factor_gt           0.023
_refine_ls_wR_factor_gt          0.031
_cod_data_source_file            EJSSIC-1996-33-141-250.cif
_cod_data_source_block           CsNaLa9I16N4
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4030801
Trigonal bipyramidal clusters with one face-capping bromide ligand in [La5(C2)]Br9 and [Ce5(C2)]Br9
Heuer, T.; Steffen, F.; Meyer, G.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 265–272; doi:

data_4030802
_publ_section_title
;
 Trigonal bipyramidal clusters with one face-capping bromide ligand in
 [La5(C2)]Br9 and [Ce5(C2)]Br9
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              265
_journal_page_last               272
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C2 Br9 La5'
_chemical_formula_weight         1437.69
_space_group_IT_number           62
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3090(8)
_cell_length_b                   9.9477(7)
_cell_length_c                   16.4911(11)
_cell_volume                     1855.2(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    30.511
_exptl_crystal_density_diffrn    5.147
_exptl_crystal_F_000             2448
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2396
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.0879
_cod_data_source_file            EJSSIC-1996-33-265-272-1.cif
_cod_data_source_block           C2Br9La5
_cod_original_formula_sum        'Br9 C2 La5'
_cod_database_code               4030802
Trigonal bipyramidal clusters with one face-capping bromide ligand in [La5(C2)]Br9 and [Ce5(C2)]Br9
Heuer, T.; Steffen, F.; Meyer, G.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 265–272; doi:

data_4030803
_publ_section_title
;
 Trigonal bipyramidal clusters with one face-capping bromide ligand in
 [La5(C2)]Br9 and [Ce5(C2)]Br9
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              265
_journal_page_last               272
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C2 Br9 Ce5'
_chemical_formula_weight         1443.81
_space_group_IT_number           62
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.215(2)
_cell_length_b                   9.8543(12)
_cell_length_c                   16.395(2)
_cell_volume                     1811.9(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    31.117
_exptl_crystal_density_diffrn    5.293
_exptl_crystal_F_000             2468
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2919
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_gt          0.1399
_cod_data_source_file            EJSSIC-1996-33-265-272-2.cif
_cod_data_source_block           C2Br9Ce5
_cod_original_formula_sum        'Br9 C2 Ce5'
_cod_database_code               4030803
Three dimensional magnetic structure of ErF3
Kramer, K.; Romstedt, H.; Gudel, H.-U.; Fischer, P.; Murasik, A.; Fernandez-Diaz, M. T.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 273–283; doi:

data_4030804
_publ_section_title
;
 Three dimensional magnetic structure of ErF3
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              273
_journal_page_last               283
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Er F3'
_chemical_formula_weight         224.254
_space_group_IT_number           62
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.341(2)
_cell_length_b                   6.834(2)
_cell_length_c                   4.3714(9)
_cell_volume                     189.43(9)
_diffrn_ambient_temperature      13
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.704
_exptl_crystal_density_diffrn    7.864
_cod_data_source_file            EJSSIC-1996-33-273-283.cif
_cod_data_source_block           ErF3
_cod_database_code               4030804
Synthesis, structures and thermal analysis of MnV2O6.nH2O phases (n = 1, 2 and 4)
Liao, J.-H.; Drezen, T.; Leroux, F.; Guyomard, D.; Piffard, Y.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 411–427; doi:

data_4030805
_publ_section_title
;
 Synthesis, structures and thermal analysis of MnV2O6.nH2O phases (n = 1,
 2 and 4)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              411
_journal_page_last               427
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'H8 Mn O10 V2'
_chemical_formula_weight         324.878
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.559(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1656(6)
_cell_length_b                   10.110(1)
_cell_length_c                   6.9816(5)
_cell_volume                     864.27(12)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.584
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_F_000             636
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2342
_refine_ls_R_factor_gt           0.021
_refine_ls_wR_factor_gt          0.023
_cod_data_source_file            EJSSIC-1996-33-411-427-1.cif
_cod_data_source_block           MnV2O6-4H2O
_cod_original_cell_volume        864.2(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4030805
Synthesis, structures and thermal analysis of MnV2O6.nH2O phases (n = 1, 2 and 4)
Liao, J.-H.; Drezen, T.; Leroux, F.; Guyomard, D.; Piffard, Y.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 411–427; doi:

data_4030806
_publ_section_title
;
 Synthesis, structures and thermal analysis of MnV2O6.nH2O phases (n = 1,
 2 and 4)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              411
_journal_page_last               427
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'H4 Mn O8 V2'
_chemical_formula_weight         288.848
_space_group_IT_number           62
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6075(4)
_cell_length_b                   10.9094(7)
_cell_length_c                   12.030(2)
_cell_volume                     735.93(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.174
_exptl_crystal_density_diffrn    2.571
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2667
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.027
_cod_data_source_file            EJSSIC-1996-33-411-427-2.cif
_cod_data_source_block           MnV2O6-2H2O
_cod_database_code               4030806
Synthesis, structures and thermal analysis of MnV2O6.nH2O phases (n = 1, 2 and 4)
Liao, J.-H.; Drezen, T.; Leroux, F.; Guyomard, D.; Piffard, Y.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 411–427; doi:

data_4030807
_publ_section_title
;
 Synthesis, structures and thermal analysis of MnV2O6.nH2O phases (n = 1,
 2 and 4)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              411
_journal_page_last               427
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'H2 Mn O7 V2'
_chemical_formula_weight         270.833
_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                80.50(1)
_cell_angle_beta                 80.64(1)
_cell_angle_gamma                76.33(1)
_cell_formula_units_Z            2
_cell_length_a                   5.8502(5)
_cell_length_b                   6.7883(1)
_cell_length_c                   7.9370(8)
_cell_volume                     299.55(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.106
_exptl_crystal_density_diffrn    2.981
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1677
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.031
_cod_data_source_file            EJSSIC-1996-33-411-427-3.cif
_cod_data_source_block           MnV2O6-H2O
_cod_original_cell_volume        299.55(5)
_cod_database_code               4030807
Synthesis and characterization on novel fluorescent sensors for Pd2+/Pd0 with high selectivity
Zi, You; Meng, Hua; Chu, Xue-Qiang; Xu, Xiao-Ping; Ji, Shun-Jun; RSC Adv.  (2015) –; doi:10.1039/C5RA01343G

data_7219860
_publ_section_title
;
 Synthesis and characterization on novel fluorescent sensors for Pd2+/Pd0
 with high selectivity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01343G
_journal_year                    2015
_chemical_formula_sum            'C23 H16 N4'
_chemical_formula_weight         348.14
_chemical_melting_point          307.5(5)
_chemical_name_common
;
2,5,6-triphenyl-1H-imidazo[4,5-b]pyrazine
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2014-10-08 deposited with the CCDC.
2015-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                73.613(4)
_cell_angle_beta                 80.876(4)
_cell_angle_gamma                88.514(3)
_cell_formula_units_Z            4
_cell_length_a                   7.0695(3)
_cell_length_b                   17.0159(5)
_cell_length_c                   17.3803(8)
_cell_volume                     1980.05(14)
_diffrn_ambient_temperature      296(4)
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       Block
_exptl_crystal_preparation       MeCN
_refine_ls_abs_structure_details or
_refine_ls_abs_structure_Flack   or
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1383
_cod_data_source_file            c5ra01343g2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '307-308' was changed to '307.5(5)' -
the average value was taken and precision was estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1980.04(13)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7219860
Series of alternating states with unpolarized and spin-polarized bands in dimerized IrTe~2~
Pascut, G. L.; Birol, T.; Gutmann, M. J.; Yang, J. J.; Cheong, S.-W.; Haule, K.; Kiryukhin, V.; Physical Review B 90 (2014) 195122–; doi:10.1103/PhysRevB.90.195122

data_1518862
_publ_section_title
;
 Series of alternating states with unpolarized and spin-polarized bands in
 dimerized IrTe~2~
;
_journal_issue                   19
_journal_name_full               'Physical Review B'
_journal_page_first              195122
_journal_paper_doi               10.1103/PhysRevB.90.195122
_journal_volume                  90
_journal_year                    2014
_chemical_formula_structural     'Ir Te2'
_chemical_formula_sum            'Ir Te2'
_chemical_name_systematic        'Iridium telluride'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 92.642(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.7036(13)
_cell_length_b                   3.9646(3)
_cell_length_c                   22.6796(18)
_cell_measurement_temperature    100
_cell_volume                     1141.04(17)
_refine_ls_R_factor_all          0.133
_cod_data_source_file            IrTe2-n2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1518862
Series of alternating states with unpolarized and spin-polarized bands in dimerized IrTe2
G. L. Pascut; T. Birol; M. J. Gutmann; J. J. Yang; S.-W. Cheong; K. Haule; V. Kiryukhin; Physical Review B 90 (2015) 195122–; doi:

data_1518863
_publ_section_title
;
 Series of alternating states with unpolarized and spin-polarized bands in
 dimerized IrTe2
;
_journal_name_full               'Physical Review B'
_journal_page_first              195122
_journal_volume                  90
_journal_year                    2015
_chemical_formula_structural     'Ir Te1.6 Se0.4'
_chemical_formula_sum            'Ir Se0.4 Te1.6'
_chemical_name_systematic        'Iridium telluride'
_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.
_cell_angle_beta                 99.283(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            6
_cell_length_a                   12.6659(6)
_cell_length_b                   3.92240(10)
_cell_length_c                   16.9186(7)
_cell_measurement_temperature    300
_cell_volume                     829.52(6)
_refine_ls_R_factor_all          0.055
_cod_data_source_file            IrTe2-ninf.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ir Te1.6 Se0.4'
_cod_database_code               1518863