#------------------------------------------------------------------------------
#$Date: 2016-07-14 00:15:07 +0200 (jue 14 de jul de 2016) $
#$Revision: 184448 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/36/1543664.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_1543664
loop_
_publ_author_name
'Oila, Adrian'
'Lung, Chi'
'Bull, Steve'
_publ_contact_author
;
 Adrian Oila
 Newcastle University
 Newcastle upon Tyne
 NE17RU
 United Kingdom
;
_publ_contact_author_email       Adrian.Oila@newcastle.ac.uk
_publ_section_title
;
 Elastic properties of eta carbide (η-Fe2C) from ab initio calculations:
 application to cryogenically treated gear steel
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Science'
_journal_page_first              2383
_journal_paper_doi               10.1007/s10853-013-7942-0
_journal_volume                  49
_journal_year                    2013
_chemical_formula_analytical     'C Fe2'
_chemical_formula_iupac          'C Fe2'
_chemical_formula_moiety         'C Fe2'
_chemical_formula_structural     'C Fe2'
_chemical_formula_sum            'C Fe2'
_chemical_formula_weight         123.71
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.72200
_cell_length_b                   4.27100
_cell_length_c                   2.83500
_cell_volume                     57.175
_cod_data_source_file            eta-Fe2C.cif
_cod_data_source_block           global
_cod_database_code               1543664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Fe 1.0 0.658748 0.252951 0.000000 Biso 1.000000 Fe
C 1.0 0.000000 0.000000 0.000000 Biso 1.000000 C
