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#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300066.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_2300066
loop_
_publ_author_name
'Wood, I. G.'
'Vo\<cadlo, 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, 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_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C Fe3'
_chemical_formula_weight         179.55
_chemical_name_systematic        ' ?'
_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_volume                     154.678(8)
_[local]_cod_data_source_file    ks0206.cif
_[local]_cod_data_source_block   G23758_phase_1
_cod_original_cell_volume        154.67805
_cod_database_code               2300066
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 0.18353 0.05786 0.33368 0.01291 Uiso 1.0 FE
Fe2 0.03387 0.25 0.83812 0.01291 Uiso 1.0 FE
C 0.89501 0.25 0.44854 0.03614 Uiso 1.0 C
loop_
_atom_type_symbol
FE
C
_journal_paper_doi 10.1107/S0021889803024695