#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000065.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_9000065
loop_
_publ_author_name
'Azaroff, L. V.'
'Buerger, M. J.'
_publ_section_title
;
 Refinement of the structure of cubanite, CuFe2S3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              213
_journal_page_last               225
_journal_volume                  40
_journal_year                    1955
_chemical_formula_sum            'Cu Fe2 S3'
_chemical_name_mineral           Cubanite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.46
_cell_length_b                   11.12
_cell_length_c                   6.23
_cell_volume                     447.533
_exptl_crystal_density_diffrn    4.029
_[local]_cod_chemical_formula_sum_orig 'Fe2 Cu S3'
_cod_database_code               9000065
_amcsd_database_code             AMCSD#0000067
loop_
_symmetry_equiv_pos_as_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
Fe 0.08750 0.08800 0.13400
Cu 0.58300 0.25000 0.12700
S1 0.91300 0.25000 0.26250
S2 0.41300 0.08350 0.27400