data_16593-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                16593
_audit_creation_date               1980/01/01
_audit_update_record               1997/11/10
_chemical_name_systematic          'Iron Carbide (3/1)'
_chemical_formula_structural       'Fe3 C'
_chemical_formula_sum              'C1 Fe3'
_chemical_name_mineral             Cohenite
_publ_section_title
;
Comparison of X-ray and neutron-diffraction refinements of the 
structure of cementite Fe3 C
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1964 17 1331 1332 ACCRA9
_publ_author_name                  'Herbstein, F.H.;Smuts, J.'
_cell_length_a                     5.09
_cell_length_b                     6.748
_cell_length_c                     4.523
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       155.35
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_refine_ls_R_factor_all            0.044
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, y, -z+1/2'
  2	'x, -y+1/2, z'
  3	'-x+1/2, y+1/2, z+1/2'
  4	'-x, -y, -z'
  5	'-x+1/2, -y, z+1/2'
  6	'-x, y+1/2, -z'
  7	'x+1/2, -y+1/2, -z+1/2'
  8	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0+	0
Fe0+	0
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
Fe1 Fe0+ 8 d 0.186(2) 0.063(2) 0.328(2) 1. 0 
Fe2 Fe0+ 4 c 0.036(2) 0.25 0.852(4) 1. 0 
C1 C0+ 4 c 0.89(2) 0.25 0.45(1) 1. 0 

#End of data_16593-ICSD


