#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/83/9008305.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_9008305
loop_
_publ_author_name
'Engel, P.'
'Nowacki, W.'
'Balic-Zunic T'
'Scavnicar, S.'
_publ_section_title
;
 The crystal structure of simonite, TlHgAs3S6
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              159
_journal_page_last               166
_journal_volume                  161
_journal_year                    1982
_chemical_formula_sum            'As3 Hg S6 Tl'
_chemical_name_mineral           Simonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.15
_cell_angle_gamma                90
_cell_length_a                   5.948
_cell_length_b                   11.404
_cell_length_c                   15.979
_cell_volume                     1083.868
_exptl_crystal_density_diffrn    5.038
_[local]_cod_chemical_formula_sum_orig 'Tl Hg As3 S6'
_cod_database_code               9008305
_amcsd_database_code             AMCSD#0010525
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_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
Tl 0.03513 0.03248 0.04152 -0.00412 0.00602 0.00272
Hg 0.03423 0.03360 0.01694 0.00292 -0.00193 -0.00365
As1 0.01792 0.01779 0.01591 -0.00103 -0.00265 -0.00092
As2 0.01506 0.02108 0.01682 -0.00223 0.00048 0.00231
As3 0.01721 0.01977 0.01500 0.00344 0.00024 0.00046
S1 0.01989 0.02635 0.02328 0.00498 -0.00169 -0.00277
S2 0.02222 0.02306 0.01940 0.00326 0.00072 0.00277
S3 0.01936 0.02701 0.01682 0.00086 -0.00193 0.00185
S4 0.02366 0.02240 0.01940 0.00309 -0.00144 0.00185
S5 0.01936 0.02306 0.01682 -0.00275 -0.00144 -0.00231
S6 0.02007 0.01911 0.01811 0.00395 0.00096 0.00000
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