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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016584
loop_
_publ_author_name
'Herbstein, F. H.'
'Smuts, J.'
_publ_section_title
;
 Comparison of X-ray and neutron-diffraction refinements
 of the structure of cementite Fe3C
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1331
_journal_page_last               1332
_journal_paper_doi               10.1107/S0365110X64003346
_journal_volume                  17
_journal_year                    1964
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.090
_cell_length_b                   6.748
_cell_length_c                   4.523
_cell_formula_units_Z            4
_cell_volume                     155.353
_database_code_amcsd             0019097
_exptl_crystal_density_diffrn    7.677
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9016584
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fed 0.18600 0.06300 0.32800
Fec 0.03600 0.25000 0.85200
C 0.89000 0.25000 0.45000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019097
