#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010931.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_1010931
_chemical_name_systematic          'Iron carbide (3/1)'
_chemical_name_mineral             'Cohenite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Fe3 C'
_chemical_formula_sum              'Fe3'
_publ_section_title                'A Study on the Structure of Cementite'
loop_
_publ_author_name                  'Shimura, S'
_journal_name_full                 'Proceedings of the Japan Academy'
_journal_coden_ASTM                PJACAW
_journal_volume                    6
_journal_year                      1930
_journal_page_first                269
_journal_page_last                 271
_cell_length_a                     4.513
_cell_length_b                     5.048
_cell_length_c                     6.731
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       153.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m S'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,-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    4 c 0.205 0.1987 0. 1.  0 d
  Fe2   Fe0    8 d 0.055 0.4325 0.3156 1.  0 d
  C1    C0     4 c 0.181 0.415 0. 1.  0 d