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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013590.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_9013590
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: S1Se2-8
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As S0.382 Se0.618'
_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                 106.475
_cell_angle_gamma                90
_cell_length_a                   9.4842
_cell_length_b                   13.7008
_cell_length_c                   6.6808
_cell_volume                     832.469
_exptl_crystal_density_diffrn    4.339
_[local]_cod_chemical_formula_sum_orig 'As (S.382 Se.618)'
_cod_database_code               9013590
_amcsd_database_code             AMCSD#0004879
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 0.02570 0.02070 0.02370 -0.00320 0.00540 -0.00380
As2 0.01980 0.02450 0.02770 0.00080 0.00780 0.00130
As3 0.02060 0.02910 0.01820 -0.00130 0.00420 -0.00460
As4 0.01840 0.02670 0.02460 0.00490 -0.00120 0.00150
SX1 0.02790 0.02310 0.02890 0.00320 0.00730 0.00040
SeX1 0.02790 0.02310 0.02890 0.00320 0.00730 0.00040
SX2 0.02270 0.02640 0.02660 -0.00100 0.00720 0.00460
SeX2 0.02270 0.02640 0.02660 -0.00100 0.00720 0.00460
SX3 0.02220 0.02390 0.03000 0.00240 0.00750 0.00690
SeX3 0.02220 0.02390 0.03000 0.00240 0.00750 0.00690
SX4 0.03000 0.02900 0.02950 0.00410 0.01410 -0.00540
SeX4 0.03000 0.02900 0.02950 0.00410 0.01410 -0.00540
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 0.11700 -0.01944 0.75820 1.00000 0.02370
As2 0.42510 0.14029 0.86060 1.00000 0.02380
As3 0.32330 0.12975 0.17670 1.00000 0.02290
As4 0.03930 0.16060 0.70690 1.00000 0.02470
SX1 0.34321 -0.00921 0.69702 0.32600 0.02690
SeX1 0.34321 -0.00921 0.69702 0.67400 0.02690
SX2 0.21363 -0.02515 0.11823 0.29000 0.02520
SeX2 0.21363 -0.02515 0.11823 0.71000 0.02520
SX3 0.24172 0.22965 0.64111 0.52000 0.02530
SeX3 0.24172 0.22965 0.64111 0.48000 0.02530
SX4 0.10962 0.21515 0.05554 0.39400 0.02840
SeX4 0.10962 0.21515 0.05554 0.60600 0.02840