#------------------------------------------------------------------------------
#$Date: 2017-08-17 13:49:39 +0300 (Thu, 17 Aug 2017) $
#$Revision: 199817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2300061
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 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_volume                     154.62099
_cod_database_code               2300061
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 0.18406 0.05714 0.33293 0.01411 Uiso 1.0 FE
Fe2 0.03362 0.25 0.84089 0.01411 Uiso 1.0 FE
C 0.89417 0.25 0.45033 0.04062 Uiso 1.0 C