#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$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/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004826
loop_
_publ_author_name
'Pervukhina, N. V.'
'Vasil'ev, V. I.'
'Borisov, S. V.'
'Magarill, S. A.'
'Naumov, D. Y.'
_publ_section_title
;
 The crystal structure of a polymorph of Hg3S2Br1Cl.5I.5
 Locality: synthetic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1445
_journal_page_last               1453
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Br2 Cl Hg6 I S4'
_chemical_name_mineral           Grechishchevite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.249
_cell_length_b                   13.259
_cell_length_c                   8.710
_cell_volume                     1530.073
_exptl_crystal_density_diffrn    7.180
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5594'
_[local]_cod_chemical_formula_sum_orig 'Hg6 S4 Br2 Cl I'
_cod_database_code               9004826
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_U_iso_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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.04500 0.04600 0.04400 0.00100 0.00000 0.00000
Hg2 0.02100 0.02100 0.02200 0.00100 0.00000 0.00000
Hg3 0.05000 0.04800 0.04900 0.00000 0.00000 0.00000
Hg4 0.02700 0.02700 0.02700 0.00000 0.00000 0.00000
S1 0.02700 0.02300 0.02400 0.00200 -0.00300 0.00300
S2 0.03800 0.04100 0.03800 -0.00200 0.00000 0.00000
Br1 0.04100 0.04700 0.03700 0.00200 0.00000 0.00000
Br2 0.03500 0.03500 0.03600 0.00200 0.00000 0.00000
Cl1 0.02500 0.01600 0.04000 -0.00500 0.00000 0.00000
I1 0.03300 0.03100 0.03100 0.00000 0.00000 0.00000