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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013598.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_9013598
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:
 S1Se3-9
;
_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'
_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                 106.593
_cell_angle_gamma                90
_cell_length_a                   9.5258
_cell_length_b                   13.7372
_cell_length_c                   6.7034
_cell_volume                     840.664
_exptl_crystal_density_diffrn    4.485
_[local]_cod_chemical_formula_sum_orig 'As (S.255 Se.745)'
_cod_database_code               9013598
_amcsd_database_code             AMCSD#0004887
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 0.02640 0.01700 0.02760 -0.00270 0.00450 -0.00370
As2 0.02120 0.02230 0.02880 -0.00100 0.00750 -0.00020
As3 0.02370 0.02570 0.01790 -0.00190 0.00430 -0.00430
As4 0.02240 0.02270 0.02790 0.00460 0.00140 0.00480
SX1 0.02980 0.02200 0.02030 0.00220 0.00460 -0.00020
SeX1 0.02980 0.02200 0.02030 0.00220 0.00460 -0.00020
SX2 0.02670 0.02290 0.02390 -0.00180 0.00820 0.00300
SeX2 0.02670 0.02290 0.02390 -0.00180 0.00820 0.00300
SX3 0.02720 0.02060 0.03350 0.00250 0.00740 0.00650
SeX3 0.02720 0.02060 0.03350 0.00250 0.00740 0.00650
SX4 0.03660 0.03080 0.02830 0.00430 0.01440 -0.00320
SeX4 0.03660 0.03080 0.02830 0.00430 0.01440 -0.00320
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 0.11630 -0.01911 0.75770 1.00000 0.02430
As2 0.42530 0.14054 0.86200 1.00000 0.02410
As3 0.32410 0.13029 0.17580 1.00000 0.02280
As4 0.03870 0.16074 0.70580 1.00000 0.02560
SX1 0.34322 -0.00920 0.69703 0.24400 0.02460
SeX1 0.34322 -0.00920 0.69703 0.75600 0.02460
SX2 0.21388 -0.02490 0.11848 0.19300 0.02430
SeX2 0.21388 -0.02490 0.11848 0.80700 0.02430
SX3 0.24184 0.22977 0.64122 0.35300 0.02740
SeX3 0.24184 0.22977 0.64122 0.64700 0.02740
SX4 0.10943 0.21496 0.05535 0.23000 0.03080
SeX4 0.10943 0.21496 0.05535 0.77000 0.03080