#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008305.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_9008305
_chemical_name 'Simonite'
loop_
_publ_author_name
'Engel P'
'Nowacki W'
'Balic-Zunic T'
'Scavnicar S'
_journal_name_full "Zeitschrift fur Kristallographie"
_journal_volume 161
_journal_year 1982
_journal_page_first 159
_journal_page_last 166
_publ_section_title
;
 The crystal structure of simonite, TlHgAs3S6
;
_chemical_formula_sum 'Tl Hg As3 S6'
_cell_length_a 5.948
_cell_length_b 11.404
_cell_length_c 15.979
_cell_angle_alpha 90
_cell_angle_beta 90.15
_cell_angle_gamma 90
_cell_volume 1083.868
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl   0.38550   0.38393   0.31816
Hg   0.93650   0.39814   0.09751
As1   0.01920   0.13080   0.43200
As2   0.39890   0.15840   0.08250
As3   0.70250   0.13010   0.25150
S1   0.37780   0.34190   0.12020
S2   0.78010   0.13130   0.11310
S3   0.39310   0.14190   0.45020
S4   0.92790   0.32720   0.44200
S5   0.07160   0.13940   0.28820
S6   0.87720   0.43930   0.24300