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 = 2.14 GPa
;
_database_code_amcsd 0019369
_chemical_compound_source 'Baia Sprie mine, Romania'
_chemical_formula_sum 'As S'
_cell_length_a 9.003
_cell_length_b 12.919
_cell_length_c 6.318
_cell_angle_alpha 90
_cell_angle_beta 106.87
_cell_angle_gamma 90
_cell_volume 703.221
_exptl_crystal_density_diffrn      4.042
_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   0.11250  -0.02610   0.75800   0.01950
As2   0.42990   0.13680   0.85330   0.01870
As3   0.32660   0.12720   0.18650   0.01870
As4   0.03190   0.16330   0.70480   0.02140
S1   0.34080  -0.01480   0.68950   0.02170
S2   0.20850  -0.02770   0.12300   0.02200
S3   0.23640   0.22930   0.62210   0.02530
S4   0.10760   0.21770   0.05640   0.01690