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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013601.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_9013601
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:
 S1Se7-7
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_volume                  94
_journal_year                    2009
_chemical_formula_structural     As4Se4
_chemical_formula_sum            'As S0.127 Se0.873'
_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                 106.510
_cell_angle_gamma                90
_cell_length_a                   9.5454
_cell_length_b                   13.7912
_cell_length_c                   6.7192
_cell_volume                     848.063
_exptl_crystal_density_diffrn    4.634
_[local]_cod_chemical_formula_sum_orig 'As (S.127 Se.873)'
_cod_database_code               9013601
_amcsd_database_code             AMCSD#0004890
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 0.02390 0.01710 0.02960 -0.00170 0.00480 -0.00290
As2 0.02090 0.02270 0.03060 0.00140 0.00980 -0.00220
As3 0.02370 0.02620 0.01950 -0.00010 0.00540 -0.00310
As4 0.01920 0.02040 0.03580 0.00570 0.00610 0.00270
SX1 0.03400 0.02000 0.02720 0.00200 0.01060 -0.00090
SeX1 0.03400 0.02000 0.02720 0.00200 0.01060 -0.00090
SX2 0.02700 0.02140 0.02480 -0.00140 0.01160 0.00380
SeX2 0.02700 0.02140 0.02480 -0.00140 0.01160 0.00380
SX3 0.02500 0.01980 0.03900 0.00190 0.01200 0.00520
SeX3 0.02500 0.01980 0.03900 0.00190 0.01200 0.00520
SX4 0.03100 0.03100 0.02880 0.00330 0.01890 -0.00450
SeX4 0.03100 0.03100 0.02880 0.00330 0.01890 -0.00450
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 0.11580 -0.01846 0.75720 1.00000 0.02420
As2 0.42630 0.14050 0.86260 1.00000 0.02420
As3 0.32450 0.13047 0.17500 1.00000 0.02330
As4 0.03840 0.16030 0.70430 1.00000 0.02550
SX1 0.34295 -0.00947 0.69677 0.08800 0.02660
SeX1 0.34295 -0.00947 0.69677 0.91200 0.02660
SX2 0.21399 -0.02479 0.11859 0.08200 0.02340
SeX2 0.21399 -0.02479 0.11859 0.91800 0.02340
SX3 0.24212 0.23005 0.64150 0.21400 0.02760
SeX3 0.24212 0.23005 0.64150 0.78600 0.02760
SX4 0.10963 0.21516 0.05555 0.12600 0.02800
SeX4 0.10963 0.21516 0.05555 0.87400 0.02800