#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015465.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_9015465
loop_
_publ_author_name
'Hejny, C.'
'Sagl, R.'
'Tobbens, D. M.'
'Miletich, R.'
'Wildner, M.'
'Nasdala, L.'
'Ullrich, A.'
'Balic-Zunic T'
_publ_section_title
;
 Crystal-structure properties and the molecular nature of
 hydrostatically compressed realgar
 Note: P = 2.14 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s00269-012-0495-y
_journal_volume                  39
_journal_year                    2012
_chemical_compound_source        'Baia Sprie mine, Romania'
_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                 106.87
_cell_angle_gamma                90
_cell_length_a                   9.003
_cell_length_b                   12.919
_cell_length_c                   6.318
_cell_formula_units_Z            16
_cell_volume                     703.221
_database_code_amcsd             0019369
_exptl_crystal_density_diffrn    4.042
_cod_database_code               9015465
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.11250 -0.02610 0.75800 0.01950
As2 0.42990 0.13680 0.85330 0.01870
As3 0.32660 0.12720 0.18650 0.01870
As4 0.03190 0.16330 0.70480 0.02140
S1 0.34080 -0.01480 0.68950 0.02170
S2 0.20850 -0.02770 0.12300 0.02200
S3 0.23640 0.22930 0.62210 0.02530
S4 0.10760 0.21770 0.05640 0.01690
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019369
