#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009854.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_9009854
_chemical_name 'CuSe2'
loop_
_publ_author_name
'Heyding R D'
'Murray R M'
_journal_name_full "Canadian Journal of Chemistry"
_journal_volume 54
_journal_year 1976
_journal_page_first 841
_journal_page_last 848
_publ_section_title
;
 Crystal structures of Cu1.8Se, Cu3Se2, alpha- and gamma-CuSe, CuSe2, and CuSe2I
 Note: high-pressure polymorph, pyrite structure
;
_chemical_formula_sum 'Cu Se2'
_cell_length_a 6.116
_cell_length_b 6.116
_cell_length_c 6.116
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 228.772
_symmetry_space_group_name_H-M 'P a 3'
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
_atom_site_Uiso_or_equiv
Cu   0.00000   0.00000   0.00000   0.03040
Se   0.38910   0.38910   0.38910   0.02026