#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/54/9015403.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_9015403
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 = 2.82 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                 106.85
_cell_angle_gamma                90
_cell_length_a                   8.876
_cell_length_b                   12.887
_cell_length_c                   6.272
_cell_formula_units_Z            16
_cell_volume                     686.622
_database_code_amcsd             0019370
_exptl_crystal_density_diffrn    4.140
_cod_database_code               9015403
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 0.11080 -0.02660 0.75720 0.02010
As2 0.43170 0.13610 0.85390 0.02050
As3 0.32670 0.12740 0.18820 0.01910
As4 0.03210 0.16340 0.70330 0.02030
S1 0.34130 -0.01590 0.68760 0.01990
S2 0.20970 -0.02920 0.12510 0.02140
S3 0.23890 0.23000 0.62520 0.02250
S4 0.10770 0.21810 0.05650 0.02440
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019370
