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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/9/9013594.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_9013594
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: S1Se3-3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'As S0.213 Se0.788'
_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                 106.537
_cell_angle_gamma                90
_cell_length_a                   9.5246
_cell_length_b                   13.7225
_cell_length_c                   6.6977
_cell_volume                     839.188
_exptl_crystal_density_diffrn    4.556
_[local]_cod_chemical_formula_sum_orig 'As (S.213 Se.788)'
_cod_database_code               9013594
_amcsd_database_code             AMCSD#0004883
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 0.01950 0.01520 0.02160 -0.00290 0.00280 -0.00360
As2 0.01270 0.02110 0.02510 -0.00180 0.00530 -0.00150
As3 0.01540 0.02470 0.01240 -0.00100 0.00230 -0.00230
As4 0.01670 0.01970 0.02380 0.00370 0.00170 0.00220
SX1 0.02620 0.01860 0.02180 0.00130 0.00610 0.00070
SeX1 0.02620 0.01860 0.02180 0.00130 0.00610 0.00070
SX2 0.02120 0.02120 0.02030 -0.00160 0.00560 0.00280
SeX2 0.02120 0.02120 0.02030 -0.00160 0.00560 0.00280
SX3 0.02150 0.01880 0.02970 0.00120 0.00640 0.00560
SeX3 0.02150 0.01880 0.02970 0.00120 0.00640 0.00560
SX4 0.02260 0.02750 0.02660 0.00330 0.01430 -0.00430
SeX4 0.02260 0.02750 0.02660 0.00330 0.01430 -0.00430
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 -0.01906 0.75730 1.00000 0.01940
As2 0.42570 0.14059 0.86230 1.00000 0.01960
As3 0.32410 0.13020 0.17570 1.00000 0.01790
As4 0.03860 0.16089 0.70490 1.00000 0.02090
SX1 0.34390 -0.00852 0.69771 0.16500 0.02230
SeX1 0.34390 -0.00852 0.69771 0.83500 0.02230
SX2 0.21420 -0.02458 0.11880 0.13800 0.02090
SeX2 0.21420 -0.02458 0.11880 0.86200 0.02090
SX3 0.24185 0.22978 0.64123 0.32300 0.02360
SeX3 0.24185 0.22978 0.64123 0.67700 0.02360
SX4 0.10849 0.21402 0.05441 0.22400 0.02410
SeX4 0.10849 0.21402 0.05441 0.77600 0.02410