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 = 0 GPa
;
_database_code_amcsd 0019366
_chemical_compound_source 'Baia Sprie mine, Romania'
_chemical_formula_sum 'As S'
_cell_length_a 9.3272
_cell_length_b 13.5660
_cell_length_c 6.5903
_cell_angle_alpha 90
_cell_angle_beta 106.433
_cell_angle_gamma 90
_cell_volume 799.826
_exptl_crystal_density_diffrn      3.554
_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   0.12127  -0.02086   0.76366   0.02674
As2   0.42384   0.13912   0.85639   0.02745
As3   0.32101   0.12658   0.17802   0.02703
As4   0.03949   0.16106   0.71448   0.02983
S1   0.34470  -0.00606   0.70140   0.02890
S2   0.21429  -0.02322   0.11610   0.02830
S3   0.23905   0.22613   0.64030   0.03120
S4   0.10657   0.20978   0.05180   0.03280