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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/83/9008312.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_9008312
loop_
_publ_author_name
'Balic-Zunic T'
'Engel, P.'
_publ_section_title
;
 Crystal structure of synthetic PbTlAs3S6
 Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              261
_journal_page_last               269
_journal_volume                  165
_journal_year                    1983
_chemical_formula_sum            'As3 Pb S6 Tl'
_chemical_name_mineral           Edenharterite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   47.453
_cell_length_b                   15.476
_cell_length_c                   5.847
_cell_volume                     4293.935
_exptl_crystal_density_diffrn    5.128
_cod_original_formula_sum        'Pb Tl As3 S6'
_cod_database_code               9008312
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+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
Pb 0.02167 0.01808 0.01489 0.00037 0.00028 -0.00092
Tl 0.03765 0.03191 0.02650 -0.00409 0.00281 -0.00413
As1 0.01825 0.01577 0.01732 -0.00074 -0.00141 -0.00092
As2 0.01711 0.01213 0.01559 0.00223 -0.00281 0.00046
As3 0.02167 0.01335 0.01559 0.00112 0.00281 -0.00321
S1 0.02510 0.02305 0.01559 -0.00372 0.00000 -0.00229
S2 0.02167 0.01941 0.01732 0.00000 -0.00141 0.00458
S3 0.01939 0.01335 0.02944 -0.00372 0.00000 -0.00458
S4 0.01825 0.01577 0.02078 0.00372 0.00281 0.00000
S5 0.02167 0.01577 0.01732 -0.00372 -0.00141 -0.00229
S6 0.03422 0.02063 0.02252 -0.00744 -0.00703 0.00458
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.12226 0.02562 0.00000
Tl 0.03043 0.29550 0.18610
As1 0.03380 0.01170 0.11510
As2 0.07577 0.09670 0.55650
As3 0.08313 0.30280 0.76670
S1 0.08070 0.14240 0.19500
S2 0.08130 0.38430 0.45200
S3 0.00450 0.39380 0.61200
S4 0.04680 0.20670 0.67400
S5 0.12140 0.22010 0.70200
S6 0.04020 0.49680 0.99600