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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015711.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_9015711
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 = 0 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_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                 106.433
_cell_angle_gamma                90
_cell_length_a                   9.3272
_cell_length_b                   13.5660
_cell_length_c                   6.5903
_cell_volume                     799.826
_database_code_amcsd             0019366
_exptl_crystal_density_diffrn    3.554
_cod_database_code               9015711
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 0.12127 -0.02086 0.76366 0.02674
As2 0.42384 0.13912 0.85639 0.02745
As3 0.32101 0.12658 0.17802 0.02703
As4 0.03949 0.16106 0.71448 0.02983
S1 0.34470 -0.00606 0.70140 0.02890
S2 0.21429 -0.02322 0.11610 0.02830
S3 0.23905 0.22613 0.64030 0.03120
S4 0.10657 0.20978 0.05180 0.03280
_journal_paper_doi 10.1007/s00269-012-0495-y