#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008211.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_9008211
loop_
_publ_author_name
'Mullen, D. J. E.'
'Nowacki, W.'
_publ_section_title
;
 Refinement of the crystal structures of realgar, AsS and orpiment, As2S3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              48
_journal_page_last               65
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum            'As2 S3'
_chemical_name_mineral           Orpiment
_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                 90.68
_cell_angle_gamma                90
_cell_length_a                   11.475
_cell_length_b                   9.577
_cell_length_c                   4.256
_cell_formula_units_Z            4
_cell_volume                     467.685
_database_code_amcsd             0010733
_exptl_crystal_density_diffrn    3.494
_cod_database_code               9008211
loop_
_space_group_symop_operation_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 0.02481 0.02941 0.02560 -0.00139 -0.00851 0.00386
As2 0.02648 0.02769 0.02551 -0.00161 -0.00836 -0.00349
S1 0.03075 0.02398 0.02340 0.00930 0.00049 -0.00165
S2 0.02975 0.02797 0.02808 0.00607 -0.01633 0.00124
S3 0.02588 0.02923 0.02532 0.00406 -0.01138 0.01136
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 0.26469 0.19171 0.86274
As2 0.48677 0.32122 0.36072
S1 0.40151 0.12128 0.50811
S2 0.34738 0.39723 0.01010
S3 0.12234 0.29354 0.55896
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010733
