#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004826.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_9004826
_chemical_name 'Hg3S2Br1Cl.5I.5'
loop_
_publ_author_name
'Pervukhina N V'
'Vasil'ev V I'
'Borisov S V'
'Magarill S A'
'Naumov D Y'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 41
_journal_year 2003
_journal_page_first 1445
_journal_page_last 1453
_publ_section_title
;
 The crystal structure of a polymorph of Hg3S2Br1Cl.5I.5
;
_chemical_formula_sum 'Hg6 S4 Br2 Cl I'
_cell_length_a 13.249
_cell_length_b 13.259
_cell_length_c 8.710
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1530.073
_symmetry_space_group_name_H-M 'P b n 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
_atom_site_Uiso_or_equiv
Hg1   0.30830   0.46530   0.25000   0.04500
Hg2   0.11240   0.34730  -0.00870   0.02100
Hg3  -0.03600   0.18760   0.25000   0.04900
Hg4   0.15130   0.61190  -0.00640   0.02700
S1  -0.03890   0.24950  -0.01600   0.02500
S2   0.24910   0.46120  -0.01090   0.03900
Br1   0.21080   0.21290   0.25000   0.04200
Br2   0.22800   0.22320  -0.25000   0.03500
Cl1  -0.01940  -0.02050   0.25000   0.02700
I1  -0.00040   0.50300  -0.25000   0.03200