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 = 3.97 GPa
;
_database_code_amcsd 0019372
_chemical_compound_source 'Baia Sprie mine, Romania'
_chemical_formula_sum 'As S'
_cell_length_a 8.827
_cell_length_b 12.683
_cell_length_c 6.213
_cell_angle_alpha 90
_cell_angle_beta 106.95
_cell_angle_gamma 90
_cell_volume 665.347
_exptl_crystal_density_diffrn      4.272
_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   0.10710  -0.02940   0.75560   0.01860
As2   0.43450   0.13580   0.85420   0.01930
As3   0.32840   0.12770   0.19220   0.01690
As4   0.02860   0.16400   0.69940   0.01980
S1   0.34100  -0.01730   0.68520   0.01900
S2   0.21030  -0.03110   0.12580   0.01800
S3   0.23900   0.23130   0.62080   0.01900
S4   0.10710   0.22140   0.05910   0.02200