#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/64/9016458.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_9016458
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 = 5.40 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                 107.1
_cell_angle_gamma                90
_cell_length_a                   8.719
_cell_length_b                   12.634
_cell_length_c                   6.149
_cell_volume                     647.405
_database_code_amcsd             0019373
_exptl_crystal_density_diffrn    4.391
_cod_database_code               9016458
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 0.10460 -0.03065 0.75520 0.01230
As2 0.43560 0.13530 0.85400 0.01300
As3 0.32950 0.12810 0.19340 0.01100
As4 0.02710 0.16490 0.69760 0.01250
S1 0.34290 -0.01990 0.68130 0.01340
S2 0.21070 -0.03180 0.13260 0.01300
S3 0.24170 0.23150 0.61950 0.01670
S4 0.10430 0.22240 0.05850 0.01190
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019373
