#------------------------------------------------------------------------------
#$Date: 2010-04-11 07:25:02 +0300 (Sun, 11 Apr 2010) $
#$Revision: 1079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013429.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_9013429
loop_
_publ_author_name
'Leitl, M.'
'Pfitzner, A.'
'Bindi, L.'
_publ_section_title
;
 Preferred ion diffusion pathways and activation energies for Ag in the
 crystal structure of stephanite, Ag5SbS4
 Locality: Freiberg District, Saxony, Germany
 Note: y-coordinate of Sb altered by Bindi, June 2009
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              17
_journal_page_last               26
_journal_volume                  73
_journal_year                    2009
_chemical_formula_sum            'Ag5 S4 Sb'
_chemical_name_mineral           Stephanite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.8329
_cell_length_b                   12.458
_cell_length_c                   8.5272
_cell_volume                     832.104
_exptl_crystal_density_diffrn    6.301
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11717'
_[local]_cod_chemical_formula_sum_orig 'Sb Ag5 S4'
_cod_database_code               9013429
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,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sb 0.00000 0.83095 0.51430 0.03050
Ag1 0.18560 0.12312 0.60100 0.05080
Ag2 0.31390 0.06480 0.28490 0.06760
Ag3 0.50000 0.85490 0.44560 0.05870
S1 0.50000 0.02760 0.59170 0.03350
S2 0.00000 0.01420 0.40960 0.03050
S3 0.77060 0.76700 0.34640 0.03260
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
Sb 0.03230 0.03230 0.02680 0.00000 0.00000 0.00090
Ag1 0.05590 0.05760 0.03890 -0.01020 -0.00040 -0.01090
Ag2 0.06700 0.07500 0.06090 0.01970 0.01010 -0.02390
Ag3 0.05120 0.05770 0.06700 0.00000 0.00000 -0.01840
S1 0.03300 0.03800 0.03000 0.00000 0.00000 0.00500
S2 0.03100 0.03000 0.03100 0.00000 0.00000 0.00100
S3 0.03240 0.03100 0.03400 -0.00500 -0.00290 0.00200