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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007572
_chemical_name 'Chalcopyrite'
loop_
_publ_author_name
'Hall S R'
'Stewart J M'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 29
_journal_year 1973
_journal_page_first 579
_journal_page_last 585
_publ_section_title
;
 The crystal structure refinement of chalcopyrite, CuFeS2
;
_chemical_formula_sum 'Cu Fe S2'
_cell_length_a 5.289
_cell_length_b 5.289
_cell_length_c 10.423
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 291.568
_symmetry_space_group_name_H-M 'I -4 2 d'
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_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