#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000595.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_9000595
_chemical_name 'Pyrite'
loop_
_publ_author_name
'Bayliss P'
_journal_name_full "American Mineralogist"
_journal_volume 62
_journal_year 1977
_journal_page_first 1168
_journal_page_last 1172
_publ_section_title
;
 Crystal structure refinement of a weakly anisotropic pyrite
;
_chemical_formula_sum 'Fe S2'
_cell_length_a 5.4166
_cell_length_b 5.4166
_cell_length_c 5.4166
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 158.921
_symmetry_space_group_name_H-M 'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1   0.00100   0.00200   0.00300
Fe2   0.49660   0.00010   0.50360
Fe3   0.50010   0.50200   0.00110
Fe4  -0.00060   0.50130   0.50380
S1   0.38570   0.38320   0.38400
S2   0.11490   0.61140   0.88460
S3   0.88540   0.11570   0.61430
S4   0.61530   0.88650   0.11410
S5   0.61510   0.61320   0.61370
S6   0.88540   0.38180   0.11490
S7   0.11470   0.88560   0.38410
S8   0.38570   0.11610   0.88420