#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007500.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_9007500
loop_
_publ_author_name
'Engel, P.'
'Nowacki, W.'
_publ_section_title
;
 Die kristallstruktur von Ag3AsS3
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              77
_journal_page_last               81
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Ag3 As S3'
_chemical_name_mineral           Xanthoconite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.00
_cell_angle_gamma                90
_cell_length_a                   12.00
_cell_length_b                   6.26
_cell_length_c                   17.08
_cell_volume                     1205.672
_exptl_crystal_density_diffrn    5.451
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8868'
_cod_database_code               9007500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 0.14140 0.03470 0.21600
Ag2 0.06320 0.94020 0.43860
Ag3 0.36090 0.04570 0.13700
As 0.35730 0.05530 0.42920
S1 0.15420 0.19430 0.08420
S2 0.42400 0.14270 0.32720
S3 0.16550 0.14480 0.35880
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
Ag1 0.06184 0.06333 0.03654 -0.00447 0.01421 -0.00509
Ag2 0.05282 0.06134 0.04568 -0.01019 0.01329 0.01120
Ag3 0.03994 0.04129 0.08744 0.00089 0.01238 -0.00025
As 0.02834 0.02442 0.02610 -0.00161 0.00413 -0.00102
S1 0.02383 0.02541 0.02480 -0.00536 0.00367 -0.00025
S2 0.02963 0.03037 0.02610 0.00143 0.00734 0.00534
S3 0.01804 0.02561 0.02349 -0.00054 0.00413 0.00153