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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001497.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_9001497
_chemical_name 'Cubanite'
loop_
_publ_author_name
'McCammon C A'
'Zhang J'
'Hazen R M'
'Finger L W'
_journal_name_full "American Mineralogist"
_journal_volume 77
_journal_year 1992
_journal_page_first 937
_journal_page_last 944
_publ_section_title
;
 High-pressure crystal chemistry of cubanite, CuFe2S3
 P = 1.7 GPa
;
_chemical_formula_sum 'Cu Fe2 S3'
_cell_length_a 6.404
_cell_length_b 11.010
_cell_length_c 6.158
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 434.189
_symmetry_space_group_name_H-M 'P c m n'
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
_atom_site_Uiso_or_equiv
Cu   0.58340   0.25000   0.11680   0.02609
Fe   0.41180   0.41270   0.63350   0.01900
S1   0.59600   0.25000   0.75560   0.01811
S2   0.41240   0.41510   0.26210   0.02102