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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001497.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_9001497
loop_
_publ_author_name
'McCammon, C. A.'
'Zhang, J.'
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 High-pressure crystal chemistry of cubanite, CuFe2S3
 P = 1.7 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              937
_journal_page_last               944
_journal_volume                  77
_journal_year                    1992
_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                   6.404
_cell_length_b                   11.010
_cell_length_c                   6.158
_cell_volume                     434.189
_diffrn_ambient_pressure         1.7e+06
_exptl_crystal_density_diffrn    4.152
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1534'
_cod_database_code               9001497
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
_atom_site_U_iso_or_equiv
Cu 0.58340 0.25000 0.11680 0.02609
Fe 0.41180 0.41270 0.63350 0.01900
S1 0.59600 0.25000 0.75560 0.01811
S2 0.41240 0.41510 0.26210 0.02102