#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016439.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_9016439
loop_
_publ_author_name
'Zoppi, M.'
'Pratesi, G.'
_publ_section_title
;
 The dual behavior of the beta-As4S4 altered by light
;
_journal_name_full               'American Mineralogist'
_journal_page_first              890
_journal_page_last               896
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As8 S9'
_chemical_name_mineral           Alacranite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.397
_cell_angle_gamma                90
_cell_length_a                   9.9342
_cell_length_b                   9.5566
_cell_length_c                   9.1104
_cell_volume                     844.749
_database_code_amcsd             0019016
_exptl_crystal_density_diffrn    3.491
_cod_database_code               9016439
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.01860 0.21900 0.94500 0.05100
As2 0.16560 0.42550 0.86270 0.05500
As3 0.45890 0.31540 0.43670 0.08600
As4 0.37120 0.03590 0.17930 0.06000
S1 0.00000 0.09440 0.75000 0.01800
S2 0.00000 0.54820 0.75000 0.03200
S3 0.19610 0.31620 0.64890 0.01500
S4 0.28370 0.17330 0.32590 0.03000
S5 0.50000 0.43850 0.25000 0.02000
S6 0.38330 0.17250 -0.00230 0.04800