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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/9/01/36/9013602.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_9013602
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: S0Se1-2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As Se'
_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                 106.5767
_cell_angle_gamma                90
_cell_length_a                   9.5681
_cell_length_b                   13.8187
_cell_length_c                   6.7368
_cell_volume                     853.711
_exptl_crystal_density_diffrn    4.789
_cod_database_code               9013602
_amcsd_database_code             AMCSD#0004891
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 0.02280 0.01970 0.02380 -0.00390 0.00410 -0.00290
As2 0.01760 0.02150 0.02650 -0.00060 0.00700 0.00090
As3 0.01910 0.02500 0.01920 -0.00090 0.00260 -0.00330
As4 0.01820 0.02440 0.02460 0.00420 0.00230 0.00290
SeX1 0.02630 0.02130 0.02590 0.00400 0.00960 -0.00240
SeX2 0.02230 0.02290 0.02350 -0.00100 0.00600 0.00490
SeX3 0.02820 0.02080 0.02740 0.00260 0.00910 0.00630
SeX4 0.02470 0.02780 0.02970 0.00650 0.00970 -0.00560
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.11427 -0.01820 0.75579 0.02263
As2 0.42717 0.14034 0.86326 0.02171
As3 0.32528 0.13087 0.17524 0.02172
As4 0.03653 0.16019 0.70283 0.02316
SeX1 0.34848 -0.00989 0.69369 0.02405
SeX2 0.21302 -0.02509 0.12294 0.02301
SeX3 0.24155 0.23219 0.62729 0.02519
SeX4 0.10202 0.21791 0.04998 0.02700