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 = 1.55 GPa
;
_database_code_amcsd 0019368
_chemical_compound_source 'Baia Sprie mine, Romania'
_chemical_formula_sum 'As S'
_cell_length_a 9.065
_cell_length_b 13.030
_cell_length_c 6.375
_cell_angle_alpha 90
_cell_angle_beta 106.77
_cell_angle_gamma 90
_cell_volume 720.971
_exptl_crystal_density_diffrn      3.943
_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   0.11410  -0.02520   0.75890   0.01760
As2   0.42900   0.13747   0.85410   0.01910
As3   0.32480   0.12740   0.18460   0.01740
As4   0.03380   0.16290   0.70630   0.01920
S1   0.34320  -0.01220   0.69260   0.02200
S2   0.21220  -0.02700   0.12270   0.01900
S3   0.23960   0.22900   0.62910   0.02160
S4   0.10530   0.21530   0.05390   0.02110