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#$Date: 2010-06-10 19:56:54 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013593.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_9013593
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: S1Se3-2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As S0.25 Se0.75'
_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                 106.5646
_cell_angle_gamma                90
_cell_length_a                   9.5257
_cell_length_b                   13.7344
_cell_length_c                   6.7033
_cell_volume                     840.595
_exptl_crystal_density_diffrn    4.493
_[local]_cod_chemical_formula_sum_orig 'As (S.25 Se.75)'
_cod_database_code               9013593
_amcsd_database_code             AMCSD#0004882
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 0.02160 0.01800 0.02350 -0.00190 0.00450 -0.00400
As2 0.01640 0.02110 0.02640 -0.00130 0.00780 -0.00040
As3 0.01900 0.02510 0.01760 -0.00060 0.00460 -0.00330
As4 0.01630 0.02310 0.02620 0.00480 0.00080 0.00240
SX1 0.02660 0.01880 0.02330 0.00260 0.00810 0.00020
SeX1 0.02660 0.01880 0.02330 0.00260 0.00810 0.00020
SX2 0.02190 0.02300 0.02290 0.00060 0.00850 0.00370
SeX2 0.02190 0.02300 0.02290 0.00060 0.00850 0.00370
SX3 0.02280 0.02040 0.02930 0.00320 0.00760 0.00540
SeX3 0.02280 0.02040 0.02930 0.00320 0.00760 0.00540
SX4 0.02830 0.03080 0.02800 0.00450 0.01520 -0.00450
SeX4 0.02830 0.03080 0.02800 0.00450 0.01520 -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 0.11627 -0.01891 0.75720 1.00000 0.02140
As2 0.42561 0.14050 0.86210 1.00000 0.02090
As3 0.32381 0.13013 0.17580 1.00000 0.02060
As4 0.03879 0.16060 0.70560 1.00000 0.02290
SX1 0.34328 -0.00914 0.69709 0.23500 0.02270
SeX1 0.34328 -0.00914 0.69709 0.76500 0.02270
SX2 0.21397 -0.02481 0.11857 0.18200 0.02220
SeX2 0.21397 -0.02481 0.11857 0.81800 0.02220
SX3 0.24212 0.23005 0.64150 0.35800 0.02420
SeX3 0.24212 0.23005 0.64150 0.64200 0.02420
SX4 0.10938 0.21491 0.05530 0.22500 0.02760
SeX4 0.10938 0.21491 0.05530 0.77500 0.02760