#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004034.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_9004034
_chemical_name 'Troilite'
loop_
_publ_author_name
'Skala R'
'Cisarova I'
'Drabek M'
_journal_name_full "American Mineralogist"
_journal_volume 91
_journal_year 2006
_journal_page_first 917
_journal_page_last 921
_publ_section_title
;
 Inversion twinning in troilite
 Sample: Etter
;
_chemical_formula_sum 'Fe S'
_cell_length_a 5.9650
_cell_length_b 5.9650
_cell_length_c 11.7570
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 362.283
_symmetry_space_group_name_H-M 'P -6 2 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  '-x+y,-x,1/2-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  'x,y,1/2-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,x-y,1/2-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Fe1   0.37910   0.05490   0.12303   0.01520
S1   0.00000   0.00000   0.00000   0.01360
S2   0.33333   0.66667   0.01980   0.01250
S3   0.66530  -0.00350   0.25000   0.01300