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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/9/9001495.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_9001495
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 = 0 GPa, in air
;
_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                   6.46
_cell_length_b                   11.10
_cell_length_c                   6.22
_cell_volume                     446.011
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    4.042
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1532'
_cod_database_code               9001495
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
Cu 0.58360 0.25000 0.12270
Fe 0.41479 0.41293 0.63664
S1 0.58570 0.25000 0.75770
S2 0.41160 0.41545 0.26703
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
Cu 0.02011 0.02029 0.01625 0.00000 0.00000 0.00000
Fe 0.01169 0.01086 0.01229 -0.00022 0.00075 0.00035
S1 0.01239 0.01117 0.01299 0.00000 0.00000 0.00000
S2 0.01304 0.01236 0.01211 -0.00022 -0.00088 -0.00178