#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016677.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_9016677
loop_
_publ_author_name
'Fasiska, E. J.'
'Jeffery, G. A.'
_publ_section_title
;
 On the cementite structure
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              463
_journal_page_last               471
_journal_paper_doi               10.1107/S0365110X65003602
_journal_volume                  19
_journal_year                    1965
_chemical_formula_sum            'C Fe2.7 Mn0.3'
_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                   5.0598
_cell_length_b                   6.7462
_cell_length_c                   4.5074
_cell_formula_units_Z            4
_cell_volume                     153.857
_database_code_amcsd             0019129
_exptl_crystal_density_diffrn    7.740
_cod_original_formula_sum        '(Fe2.7 Mn.3) C'
_cod_database_code               9016677
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
FeG 0.00100 0.00270 0.00480 0.00000 0.00090 0.00020
MnG 0.00100 0.00270 0.00480 0.00000 0.00090 0.00020
FeS 0.00270 0.00260 0.00540 0.00000 0.00010 0.00000
MnS 0.00270 0.00260 0.00540 0.00000 0.00010 0.00000
C 0.03500 0.00500 0.02200 0.00000 0.00400 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
FeG 0.18160 0.06660 0.33740 0.90000
MnG 0.18160 0.06660 0.33740 0.10000
FeS 0.03670 0.25000 0.84020 0.90000
MnS 0.03670 0.25000 0.84020 0.10000
C 0.87700 0.25000 0.44400 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019129
