#------------------------------------------------------------------------------
#$Date: 2011-06-11 09:04:15 +0300 (Sat, 11 Jun 2011) $
#$Revision: 20519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010961.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_1010961
_chemical_name_systematic          'Iron carbide (3/1)'
_chemical_name_mineral             'Cohenite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Fe3 C'
_chemical_formula_sum              'Fe3 C'
_publ_section_title                'Cementitens kristallstruktur'
loop_
_publ_author_name                  'Westgren, A'
_journal_name_full                 'Jernkontorets Annaler'
_journal_coden_ASTM                JERNAF
_journal_volume                    1932
_journal_year                      1932
_journal_page_first                457
_journal_page_last                 468
_cell_length_a                     4.517
_cell_length_b                     5.07
_cell_length_c                     6.73
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       154.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe0    0.000
  C0     0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Fe1   Fe0    8 d 0.333 0.175 0.065 1.  0 d
  Fe2   Fe0    4 c -0.167 0.04 0.25 1.  0 d
  C1    C0     4 c 0.43 -0.13 0.25 1.  0 d
_cod_database_code 1010961