LMucko/crystallography-open-database huggingface dataset:
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_2300082
_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                   5.08223(17)
_cell_length_b                   6.7638(2)
_cell_length_c                   4.52058(14)
_cell_measurement_temperature    420
_cell_volume                     155.396(8)
_database_code_amcsd             0019119
_diffrn_ambient_temperature      420
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23774_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        155.39465
_cod_database_code               2300082
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_2300083
_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                   5.08134(17)
_cell_length_b                   6.7655(2)
_cell_length_c                   4.52039(14)
_cell_measurement_temperature    440
_cell_volume                     155.401(8)
_database_code_amcsd             0019120
_diffrn_ambient_temperature      440
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23775_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        155.40067
_cod_database_code               2300083
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_2300084
_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                   5.08071(17)
_cell_length_b                   6.7670(2)
_cell_length_c                   4.52047(14)
_cell_measurement_temperature    460
_cell_volume                     155.419(8)
_database_code_amcsd             0019121
_diffrn_ambient_temperature      460
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23776_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        155.41867
_cod_database_code               2300084
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_2300085
_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                   5.08104(17)
_cell_length_b                   6.7689(2)
_cell_length_c                   4.52139(14)
_cell_measurement_temperature    480
_cell_volume                     155.504(8)
_database_code_amcsd             0019122
_diffrn_ambient_temperature      480
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23777_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        155.50487
_cod_database_code               2300085
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_2300086
_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                   5.08233(17)
_cell_length_b                   6.7704(2)
_cell_length_c                   4.52219(14)
_cell_measurement_temperature    500
_cell_volume                     155.606(8)
_database_code_amcsd             0019123
_diffrn_ambient_temperature      500
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23778_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        155.60555
_cod_database_code               2300086
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_2300087
_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                   5.08326(17)
_cell_length_b                   6.7732(2)
_cell_length_c                   4.52326(14)
_cell_measurement_temperature    520
_cell_volume                     155.736(8)
_database_code_amcsd             0019124
_diffrn_ambient_temperature      520
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23779_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        155.73497
_cod_database_code               2300087
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_2300088
_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                   5.08468(16)
_cell_length_b                   6.7749(2)
_cell_length_c                   4.52433(13)
_cell_measurement_temperature    540
_cell_volume                     155.855(8)
_database_code_amcsd             0019125
_diffrn_ambient_temperature      540
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23780_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        155.8541
_cod_database_code               2300088
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_2300089
_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                   5.08644(16)
_cell_length_b                   6.7772(2)
_cell_length_c                   4.52559(13)
_cell_measurement_temperature    560
_cell_volume                     156.005(8)
_database_code_amcsd             0019126
_diffrn_ambient_temperature      560
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23781_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        156.00456
_cod_database_code               2300089
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_2300090
_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                   5.08801(16)
_cell_length_b                   6.7791(2)
_cell_length_c                   4.52694(13)
_cell_measurement_temperature    580
_cell_volume                     156.144(8)
_database_code_amcsd             0019127
_diffrn_ambient_temperature      580
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23782_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        156.14423
_cod_database_code               2300090
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_2300091
_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                   5.08990(16)
_cell_length_b                   6.7810(2)
_cell_length_c                   4.52797(13)
_cell_measurement_temperature    600
_cell_volume                     156.281(8)
_database_code_amcsd             0019128
_diffrn_ambient_temperature      600
_cod_data_source_file            ks0206.cif
_cod_data_source_block           G23783_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        156.28165
_cod_database_code               2300091
Structure and phase transitions of CaTaOAlO~4~
Malcherek, Thomas; Borowski, Markus; Bosenick, Anne; Journal of Applied Crystallography 37 (2004) 117–122; doi:10.1107/S002188980302689X

data_2300092
_publ_section_title
;
 Structure and phase transitions of CaTaOAlO~4~
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              117
_journal_page_last               122
_journal_paper_doi               10.1107/S002188980302689X
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'Al Ca O5 Ta'
_chemical_formula_weight         328.01
_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                90.0
_cell_angle_beta                 113.7920(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.6298(2)
_cell_length_b                   8.9515(2)
_cell_length_c                   7.35020(10)
_cell_measurement_temperature    170(3)
_cell_measurement_theta_max      59.1
_cell_measurement_theta_min      11.5
_cell_volume                     399.139(16)
_cod_data_source_file            ks5018.cif
_cod_data_source_block           crystal
_cod_original_cell_volume        399.14(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Ca Ta Al O5'
_cod_database_code               2300092
Ab initio structure determination of meta-toluidine by powder X-ray diffraction
Lefebvre, Jacques; Descamps, Marc; Hemon, Stephanie; Dzyabchenko, Alexander; Journal of Applied Crystallography 37 (2004) 464–471; doi:10.1107/S0021889804006478

data_2300100
_publ_section_title
;
Ab initio structure determination of meta-toluidine by powder X-ray
  diffraction
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              464
_journal_page_last               471
_journal_paper_doi               10.1107/S0021889804006478
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C7 H9 N'
_chemical_formula_structural     '(C H3) (C6 H4) (N H2)'
_chemical_formula_sum            'C7 H9 N'
_chemical_formula_weight         107.16
_chemical_melting_point          232
_chemical_name_common            meta-toluidine
_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                90.00000
_cell_angle_beta                 100.0624(17)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   24.8727(6)
_cell_length_b                   5.80729(17)
_cell_length_c                   8.7615(3)
_cell_measurement_temperature    150.0(5)
_cell_volume                     1246.07(7)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.142
_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               2300100