#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000066.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_9000066
_chemical_name 'Berthierite'
loop_
_publ_author_name
'Buerger M J'
'Hahn T'
_journal_name_full "American Mineralogist"
_journal_volume 40
_journal_year 1955
_journal_page_first 226
_journal_page_last 238
_publ_section_title
;
 The crystal structure of berthierite, FeSb2S4
;
_chemical_formula_sum 'Sb2 Fe S4'
_cell_length_a 11.44
_cell_length_b 14.12
_cell_length_c 3.76
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 607.363
_symmetry_space_group_name_H-M 'P n a m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1   0.14500   0.06200   0.25000
Sb2   0.03700   0.38600   0.75000
Fe   0.31600   0.33400   0.25000
S1   0.19500   0.27200   0.75000
S2   0.42400   0.18400   0.25000
S3   0.22600   0.49200   0.25000
S4   0.45100   0.40500   0.75000