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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014049.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_9014049
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 = 3.97 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                 106.95
_cell_angle_gamma                90
_cell_length_a                   8.827
_cell_length_b                   12.683
_cell_length_c                   6.213
_cell_formula_units_Z            16
_cell_volume                     665.347
_database_code_amcsd             0019372
_exptl_crystal_density_diffrn    4.272
_cod_database_code               9014049
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 0.10710 -0.02940 0.75560 0.01860
As2 0.43450 0.13580 0.85420 0.01930
As3 0.32840 0.12770 0.19220 0.01690
As4 0.02860 0.16400 0.69940 0.01980
S1 0.34100 -0.01730 0.68520 0.01900
S2 0.21030 -0.03110 0.12580 0.01800
S3 0.23900 0.23130 0.62080 0.01900
S4 0.10710 0.22140 0.05910 0.02200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019372