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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013597.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_9013597
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:
 S1Se3-8
;
_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 S0.213 Se0.787'
_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                 106.492
_cell_angle_gamma                90
_cell_length_a                   9.5110
_cell_length_b                   13.7388
_cell_length_c                   6.6996
_cell_volume                     839.419
_exptl_crystal_density_diffrn    4.555
_[local]_cod_chemical_formula_sum_orig 'As (S.213 Se.787)'
_cod_database_code               9013597
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 0.02400 0.01510 0.01920 -0.00230 0.00240 -0.00450
As2 0.01900 0.01920 0.02100 -0.00100 0.00470 -0.00130
As3 0.02040 0.02240 0.01410 -0.00020 0.00210 -0.00360
As4 0.01700 0.02140 0.02160 0.00470 0.00010 0.00200
SX1 0.03040 0.01990 0.02850 0.00240 0.01060 -0.00010
SeX1 0.03040 0.01990 0.02850 0.00240 0.01060 -0.00010
SX2 0.02300 0.02200 0.02050 -0.00090 0.00720 0.00270
SeX2 0.02300 0.02200 0.02050 -0.00090 0.00720 0.00270
SX3 0.02930 0.02070 0.02750 0.00260 0.00620 0.00880
SeX3 0.02930 0.02070 0.02750 0.00260 0.00620 0.00880
SX4 0.03290 0.02780 0.02690 0.00320 0.01210 -0.00500
SeX4 0.03290 0.02780 0.02690 0.00320 0.01210 -0.00500
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 0.11550 -0.01893 0.75670 1.00000 0.02030
As2 0.42590 0.14038 0.86190 1.00000 0.01990
As3 0.32320 0.12993 0.17580 1.00000 0.01960
As4 0.03840 0.16089 0.70580 1.00000 0.02120
SX1 0.34285 -0.00957 0.69666 0.17700 0.02580
SeX1 0.34285 -0.00957 0.69666 0.82300 0.02580
SX2 0.21376 -0.02502 0.11836 0.16700 0.02170
SeX2 0.21376 -0.02502 0.11836 0.83300 0.02170
SX3 0.24229 0.23022 0.64167 0.30400 0.02620
SeX3 0.24229 0.23022 0.64167 0.69600 0.02620
SX4 0.11003 0.21556 0.05595 0.20200 0.02850
SeX4 0.11003 0.21556 0.05595 0.79800 0.02850