#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001678.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_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
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_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_formula_units_Z            16
_cell_volume                     806.823
_database_code_amcsd             0001734
_exptl_crystal_density_diffrn    3.523
_cod_database_code               9001678
loop_
_space_group_symop_operation_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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001734
