#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008210.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_9008210
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            'As S'
_chemical_name_mineral           Realgar
_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                 106.38
_cell_angle_gamma                90
_cell_length_a                   9.325
_cell_length_b                   13.571
_cell_length_c                   6.587
_cell_formula_units_Z            16
_cell_volume                     799.749
_database_code_amcsd             0010732
_exptl_crystal_density_diffrn    3.554
_cod_database_code               9008210
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 0.03662 0.02808 0.03486 0.00781 0.02062 0.00626
As2 0.03110 0.02939 0.04024 0.00221 0.03042 -0.00300
As3 0.03357 0.03396 0.03079 0.00326 0.01959 0.00647
As4 0.03325 0.03443 0.03699 -0.01052 0.01816 -0.00565
S1 0.03572 0.02650 0.03603 -0.00590 0.03254 0.00708
S2 0.03414 0.02948 0.03177 0.00264 0.02374 -0.00908
S3 0.04051 0.02790 0.03695 -0.00849 0.03005 -0.01660
S4 0.03653 0.03434 0.03755 -0.01433 0.03368 0.00978
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 0.12199 0.02060 0.76392
As2 0.42373 0.86090 0.85582
As3 0.32051 0.87334 0.17716
As4 0.04014 0.83917 0.71491
S1 0.34521 0.00604 0.70138
S2 0.21388 0.02299 0.11566
S3 0.23875 0.77413 0.63924
S4 0.10702 0.78976 0.05105
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010732
