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 = 3.53 GPa
;
_database_code_amcsd 0019371
_chemical_compound_source 'Baia Sprie mine, Romania'
_chemical_formula_sum 'As S'
_cell_length_a 8.873
_cell_length_b 12.789
_cell_length_c 6.251
_cell_angle_alpha 90
_cell_angle_beta 107.00
_cell_angle_gamma 90
_cell_volume 678.349
_exptl_crystal_density_diffrn      4.190
_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   0.10870  -0.02800   0.75690   0.01680
As2   0.43340   0.13570   0.85440   0.01820
As3   0.32780   0.12740   0.18940   0.01850
As4   0.03000   0.16350   0.70020   0.01790
S1   0.34250  -0.01690   0.68870   0.01440
S2   0.20950  -0.02910   0.12680   0.02450
S3   0.23790   0.23220   0.62180   0.01940
S4   0.10580   0.21940   0.05780   0.02320