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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013595.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_9013595
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:
 S1Se3-5
;
_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 S0.255 Se0.745'
_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                 106.567
_cell_angle_gamma                90
_cell_length_a                   9.5129
_cell_length_b                   13.7439
_cell_length_c                   6.6999
_cell_volume                     839.610
_exptl_crystal_density_diffrn    4.491
_[local]_cod_chemical_formula_sum_orig 'As (S.255 Se.745)'
_cod_database_code               9013595
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 0.02420 0.02090 0.01790 -0.00180 0.00300 -0.00350
As2 0.01870 0.02340 0.02380 -0.00060 0.00590 -0.00040
As3 0.02170 0.02900 0.01450 0.00030 0.00320 -0.00340
As4 0.01840 0.02570 0.02190 0.00550 0.00070 0.00360
SX1 0.03030 0.02380 0.01960 0.00280 0.00320 -0.00080
SeX1 0.03030 0.02380 0.01960 0.00280 0.00320 -0.00080
SX2 0.02470 0.02520 0.01990 -0.00220 0.00660 0.00250
SeX2 0.02470 0.02520 0.01990 -0.00220 0.00660 0.00250
SX3 0.02800 0.02290 0.02210 0.00150 0.00530 0.00680
SeX3 0.02800 0.02290 0.02210 0.00150 0.00530 0.00680
SX4 0.02830 0.03390 0.02440 0.00450 0.01110 -0.00350
SeX4 0.02830 0.03390 0.02440 0.00450 0.01110 -0.00350
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 0.11540 -0.01898 0.75690 1.00000 0.02170
As2 0.42650 0.14050 0.86210 1.00000 0.02200
As3 0.32370 0.13008 0.17580 1.00000 0.02220
As4 0.03910 0.16074 0.70640 1.00000 0.02310
SX1 0.34289 -0.00953 0.69670 0.22000 0.02530
SeX1 0.34289 -0.00953 0.69670 0.78000 0.02530
SX2 0.21383 -0.02495 0.11843 0.19100 0.02320
SeX2 0.21383 -0.02495 0.11843 0.80900 0.02320
SX3 0.24237 0.23030 0.64175 0.37900 0.02470
SeX3 0.24237 0.23030 0.64175 0.62100 0.02470
SX4 0.11027 0.21580 0.05619 0.23000 0.02810
SeX4 0.11027 0.21580 0.05619 0.77000 0.02810
_journal_paper_doi 10.2138/am.2009.3075