#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007572.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_9007572
loop_
_publ_author_name
'Hall, S. R.'
'Stewart, J. M.'
_publ_section_title
;
 The crystal structure refinement of chalcopyrite, CuFeS2
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              579
_journal_page_last               585
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Cu Fe S2'
_chemical_name_mineral           Chalcopyrite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.289
_cell_length_b                   5.289
_cell_length_c                   10.423
_cell_volume                     291.568
_exptl_crystal_density_diffrn    4.181
_cod_database_code               9007572
_amcsd_database_code             AMCSD#0009396
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-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
Cu 0.01840 0.01840 0.01970 0.00000 0.00000 0.00000
Fe 0.01170 0.01170 0.01180 0.00000 0.00000 0.00000
S 0.01130 0.01320 0.01360 0.00000 0.00000 0.00140
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.00000 0.00000 0.00000
Fe 0.00000 0.00000 0.50000
S 0.25740 0.25000 0.12500