#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001678
loop_
_publ_author_name
'Bonazzi P'
'Menchetti S'
'Pratesi G'
_publ_section_title
;
 The crystal structure of pararealgar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              400
_journal_page_last               403
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'As S'
_chemical_name_mineral           Pararealgar
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.29
_cell_angle_gamma                90
_cell_length_a                   9.909
_cell_length_b                   9.655
_cell_length_c                   8.502
_cell_volume                     806.823
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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 0.31870 0.63550 0.04320 0.03800
As2 0.08190 0.54270 0.32520 0.03500
As3 0.36980 0.36070 0.34310 0.05000
As4 0.14550 0.34390 0.16430 0.04100
S1 0.16450 0.71870 0.19230 0.04000
S2 0.25370 0.47820 0.50990 0.04600
S3 0.47030 0.52760 0.21920 0.05200
S4 0.19640 0.44830 -0.04920 0.04200
_cod_database_code 9001678