data_global
_chemical_name_mineral 'Realgar'
loop_
_publ_author_name
'Hejny C'
'Sagl R'
'Tobbens D M'
'Miletich R'
'Wildner M'
'Nasdala L'
'Ullrich A'
'Balic-Zunic T'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 39 
_journal_year 2012
_journal_page_first 399
_journal_page_last 412
_publ_section_title
;
 Crystal-structure properties and the molecular nature of
 hydrostatically compressed realgar
 Note: P = 2.82 GPa
;
_database_code_amcsd 0019370
_chemical_compound_source 'Baia Sprie mine, Romania'
_chemical_formula_sum 'As S'
_cell_length_a 8.876
_cell_length_b 12.887
_cell_length_c 6.272
_cell_angle_alpha 90
_cell_angle_beta 106.85
_cell_angle_gamma 90
_cell_volume 686.622
_exptl_crystal_density_diffrn      4.140
_symmetry_space_group_name_H-M 'P 1 21/n 1'
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