LMucko/crystallography-open-database huggingface dataset:
Structural analysis of excess-anion C-type rare earth oxide: a case study with Gd~1{-~<i>x</i>}Ce~<i>x~</i>O~1.5+<i>x~/2</i> (<i>x</i> = 0.20 and 0.40)
V. Grover; S. N. Achary; A. K. Tyagi; Journal of Applied Crystallography 36 (2003) 1082–1084; doi:10.1107/S0021889803010288

data_2300050
_publ_section_title
;
 Structural analysis of excess-anion C-type rare earth oxide: a case
 study with Gd~1{-~<i>x</i>}Ce~<i>x~</i>O~1.5+<i>x~/2</i> (<i>x</i> =
 0.20 and 0.40)
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1082
_journal_page_last               1084
_journal_paper_doi               10.1107/S0021889803010288
_journal_volume                  36
_journal_year                    2003
_chemical_formula_analytical     'Ce0.2 Gd0.8 O1.60'
_chemical_formula_moiety         Gd0.8Ce0.2O1.60
_chemical_formula_structural     ' (Gd0.8Ce0.2)(O1.60)'
_chemical_formula_sum            'Ce0.2 Gd0.8 O1.6'
_chemical_formula_weight         179.40
_chemical_name_systematic        'Gadolinium Cerium oxide'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            32
_cell_length_a                   10.84880(10)
_cell_length_b                   10.84880(10)
_cell_length_c                   10.84880(10)
_cell_measurement_temperature    293
_cell_volume                     1276.87(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Philips PW1710'
_diffrn_measurement_method       ' profile data from theta/2theta scans'
_diffrn_radiation_monochromator  'Graphite 002 face'
_diffrn_radiation_type           X-ray
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    7.46
_refine_ls_number_parameters     23
_refine_ls_number_reflns         266
_refine_ls_number_restraints     0
_cod_data_source_file            ko5000.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1276.86(2)
_cod_original_sg_symbol_H-M      'I A -3'
_cod_original_formula_sum        ' Gd0.8Ce0.2O1.60'
_cod_database_code               2300050
Crystal structures of the relaxor oxide Pb~2~(ScTa)O~6~ in the paraelectric and ferroelectric states
Woodward, P. M.; Baba-Kishi, K. Z.; Journal of Applied Crystallography 35 (2002) 233–242; doi:10.1107/S0021889802001280

data_2300056
_publ_section_title
;
 Crystal structures of the relaxor oxide Pb~2~(ScTa)O~6~ in the
 paraelectric and ferroelectric states
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              233
_journal_page_last               242
_journal_paper_doi               10.1107/S0021889802001280
_journal_volume                  35
_journal_year                    2002
_chemical_formula_sum            'O Pb Sc Ta'
_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_length_a                   8.15231(3)
_cell_length_b                   8.15231
_cell_length_c                   8.15231
_cell_volume                     541.804(2)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   2.52
_refine_ls_number_parameters     17
_cod_data_source_file            ks0107.cif
_cod_data_source_block           PST_9903_phase_1
_cod_original_formula_sum        'Pb Ta Sc O'
_cod_database_code               2300056
The application of structure envelopes in structure determination from powder diffraction data
Brenner, Simon; McCusker, Lynne B.; Baerlocher, Christian; Journal of Applied Crystallography 35 (2002) 243–252; doi:10.1107/S0021889802001759

data_2300057
_publ_section_title
;
 The application of structure envelopes in structure determination from
 powder diffraction data
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              243
_journal_page_last               252
_journal_paper_doi               10.1107/S0021889802001759
_journal_volume                  35
_journal_year                    2002
_chemical_formula_sum            'C32 H53 N3 O6'
_symmetry_space_group_name_H-M   ?P?
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   61.0155(9)
_cell_length_b                   11.18360(10)
_cell_length_c                   5.08270(10)
_cell_volume                     3468.30(9)
_diffrn_measurement_device_type  'Stoe STADI'
_diffrn_radiation_type           CuK\a~1~
_refine_ls_number_parameters     124
_refine_ls_number_restraints     111
_cod_data_source_file            ks0109.cif
_cod_data_source_block           peptide
_cod_database_code               2300057
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600 K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300061
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between 4
 and 600 K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08493(14)
_cell_length_b                   6.73631(18)
_cell_length_c                   4.51400(12)
_cell_measurement_temperature    4.2
_cell_volume                     154.62099
_database_code_amcsd             0019098
_diffrn_ambient_temperature      4.2
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_database_code               2300061
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600 K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300062
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between 4
 and 600 K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08524(17)
_cell_length_b                   6.7362(2)
_cell_length_c                   4.51431(13)
_cell_measurement_temperature    20
_cell_volume                     154.63808
_database_code_amcsd             0019099
_diffrn_ambient_temperature      20
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_database_code               2300062
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600 K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300063
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between 4
 and 600 K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08475(16)
_cell_length_b                   6.7367(2)
_cell_length_c                   4.51394(13)
_cell_measurement_temperature    40
_cell_volume                     154.62248
_database_code_amcsd             0019100
_diffrn_ambient_temperature      40
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_database_code               2300063
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300064
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between
 4 and 600K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08442(16)
_cell_length_b                   6.7376(2)
_cell_length_c                   4.51384(13)
_cell_measurement_temperature    60
_cell_volume                     154.630(8)
_database_code_amcsd             0019101
_diffrn_ambient_temperature      60
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23756_phase_1
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_cell_volume        154.63007
_cod_database_code               2300064
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300065
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between
 4 and 600K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08429(17)
_cell_length_b                   6.7387(2)
_cell_length_c                   4.51363(13)
_cell_measurement_temperature    80
_cell_volume                     154.644(8)
_database_code_amcsd             0019102
_diffrn_ambient_temperature      80
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23757_phase_1
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_cell_volume        154.64319
_cod_database_code               2300065
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300066
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between
 4 and 600K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08412(16)
_cell_length_b                   6.7404(2)
_cell_length_c                   4.51364(13)
_cell_measurement_temperature    100
_cell_volume                     154.678(8)
_database_code_amcsd             0019103
_diffrn_ambient_temperature      100
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23758_phase_1
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_cell_volume        154.67805
_cod_database_code               2300066
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300067
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between
 4 and 600K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08394(17)
_cell_length_b                   6.7418(2)
_cell_length_c                   4.51359(13)
_cell_measurement_temperature    120
_cell_volume                     154.703(8)
_database_code_amcsd             0019104
_diffrn_ambient_temperature      120
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23759_phase_1
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_cell_volume        154.70287
_cod_database_code               2300067
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300068
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between
 4 and 600K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08396(16)
_cell_length_b                   6.7433(2)
_cell_length_c                   4.51368(13)
_cell_measurement_temperature    140
_cell_volume                     154.741(8)
_database_code_amcsd             0019105
_diffrn_ambient_temperature      140
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23760_phase_1
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_cell_volume        154.7412
_cod_database_code               2300068
Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction
Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_2300069
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe~3~C, between
 4 and 600K determined by time-of-flight neutron powder diffraction
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_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                   5.08416(17)
_cell_length_b                   6.7453(2)
_cell_length_c                   4.51394(13)
_cell_measurement_temperature    160
_cell_volume                     154.802(8)
_database_code_amcsd             0019106
_diffrn_ambient_temperature      160
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23761_phase_1
_cod_depositor_comments
;
 Adding the _database_code_amcsd data item.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_cell_volume        154.80232
_cod_database_code               2300069