#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013589.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_9013589
loop_
_publ_author_name
'Kyono, A.'
_publ_section_title
;
 Molecular conformation and anion configuration variations for As4S4 and As4Se4
 in an anion-substituted solid solution
 Locality: synthetic
 Note: S1Se2-7
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As S0.395 Se0.605'
_chemical_name_mineral           As4Se4
_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                 106.5078
_cell_angle_gamma                90
_cell_length_a                   9.5056
_cell_length_b                   13.6975
_cell_length_c                   6.6851
_cell_volume                     834.542
_exptl_crystal_density_diffrn    4.309
_[local]_cod_chemical_formula_sum_orig 'As (S.395 Se.605)'
_cod_database_code               9013589
_amcsd_database_code             AMCSD#0004878
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
As1 0.02930 0.01800 0.02930 -0.00270 0.00790 -0.00400
As2 0.02240 0.02360 0.03090 -0.00080 0.00990 -0.00030
As3 0.02670 0.02800 0.02170 -0.00050 0.00750 -0.00420
As4 0.02390 0.02530 0.03110 0.00510 0.00480 0.00380
SX1 0.03380 0.02280 0.03030 0.00310 0.01180 0.00010
SeX1 0.03380 0.02280 0.03030 0.00310 0.01180 0.00010
SX2 0.02500 0.02650 0.02830 -0.00190 0.01150 0.00330
SeX2 0.02500 0.02650 0.02830 -0.00190 0.01150 0.00330
SX3 0.02790 0.02290 0.03360 0.00210 0.00900 0.00610
SeX3 0.02790 0.02290 0.03360 0.00210 0.00900 0.00610
SX4 0.03340 0.03060 0.03230 0.00410 0.01610 -0.00410
SeX4 0.03340 0.03060 0.03230 0.00410 0.01610 -0.00410
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As1 0.11704 -0.01946 0.75890 1.00000 0.02560
As2 0.42480 0.14047 0.86070 1.00000 0.02510
As3 0.32340 0.12956 0.17580 1.00000 0.02530
As4 0.03951 0.16078 0.70730 1.00000 0.02740
SX1 0.34315 -0.00927 0.69696 0.34300 0.02840
SeX1 0.34315 -0.00927 0.69696 0.65700 0.02840
SX2 0.21404 -0.02474 0.11864 0.31200 0.02570
SeX2 0.21404 -0.02474 0.11864 0.68800 0.02570
SX3 0.24096 0.22889 0.64035 0.53100 0.02810
SeX3 0.24096 0.22889 0.64035 0.46900 0.02810
SX4 0.10915 0.21468 0.05507 0.39500 0.03060
SeX4 0.10915 0.21468 0.05507 0.60500 0.03060