data_global
_chemical_name_mineral 'Realgar'
loop_
_publ_author_name
'Mullen D J E'
'Nowacki W'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 136 
_journal_year 1972
_journal_page_first 48
_journal_page_last 65
_publ_section_title
;
 Refinement of the crystal structures of realgar, AsS and orpiment, As2S3
;
_database_code_amcsd 0010732
_chemical_compound_source 'Lengenbach quarry, Binnatal, Switzerland'
_chemical_formula_sum 'As S'
_cell_length_a 9.325
_cell_length_b 13.571
_cell_length_c 6.587
_cell_angle_alpha 90
_cell_angle_beta 106.38
_cell_angle_gamma 90
_cell_volume 799.749
_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
As1   0.12199   0.02060   0.76392
As2   0.42373   0.86090   0.85582
As3   0.32051   0.87334   0.17716
As4   0.04014   0.83917   0.71491
S1   0.34521   0.00604   0.70138
S2   0.21388   0.02299   0.11566
S3   0.23875   0.77413   0.63924
S4   0.10702   0.78976   0.05105
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
As1 0.03662 0.02808 0.03486 0.00781 0.02062 0.00626
As2 0.03110 0.02939 0.04024 0.00221 0.03042 -0.00300
As3 0.03357 0.03396 0.03079 0.00326 0.01959 0.00647
As4 0.03325 0.03443 0.03699 -0.01052 0.01816 -0.00565
S1 0.03572 0.02650 0.03603 -0.00590 0.03254 0.00708
S2 0.03414 0.02948 0.03177 0.00264 0.02374 -0.00908
S3 0.04051 0.02790 0.03695 -0.00849 0.03005 -0.01660
S4 0.03653 0.03434 0.03755 -0.01433 0.03368 0.00978