#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000742.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_9000742
loop_
_publ_author_name
'King, H. E.'
'Prewitt, C. T.'
_publ_section_title
;
 Structure and symmetry of CuS2 (pyrite structure)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1265
_journal_page_last               1271
_journal_volume                  64
_journal_year                    1979
_chemical_formula_sum            'Cu S2'
_chemical_name_mineral           Villamaninite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7891
_cell_length_b                   5.7891
_cell_length_c                   5.7891
_cell_volume                     194.014
_exptl_crystal_density_diffrn    4.371
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_755'
_[local]_cod_cif_authors_sg_H-M  'P a 3'
_cod_database_code               9000742
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.00000 0.00000 0.00000
S 0.39878 0.39878 0.39878
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 0.01243 0.01243 0.01243 0.00054 0.00054 0.00054
S 0.01078 0.01078 0.01078 -0.00144 -0.00144 -0.00144