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#$Date: 2023-04-06 14:50:21 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300067
loop_
_publ_author_name
'Wood, I. G.'
'Vočadlo, Lidunka'
'Knight, K. S.'
'Dobson, David P.'
'Marshall, W. G.'
'Price, G. David'
'Brodholt, John'
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe₃C, 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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Fe1 0.18366 0.05749 0.33305 0.01425 Uiso 1.0 FE
Fe2 0.03419 0.25 0.83863 0.01425 Uiso 1.0 FE
C 0.89473 0.25 0.44844 0.03804 Uiso 1.0 C
loop_
_atom_type_symbol
FE
C
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019104
