data_global
_chemical_name_mineral 'Realgar'
loop_
_publ_author_name
'Kyono A'
_journal_name_full 'American Mineralogist'
_journal_volume 94 
_journal_year 2009
_journal_page_first 451
_journal_page_last 460
_publ_section_title
;
 Molecular conformation and anion configuration variations for As4S4 and As4Se4
 in an anion-substituted solid solution
 Note: S1Se0-4
;
_database_code_amcsd 0004858
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As S'
_cell_length_a 9.3389
_cell_length_b 13.5871
_cell_length_c 6.5981
_cell_angle_alpha 90
_cell_angle_beta 106.500
_cell_angle_gamma 90
_cell_volume 802.746
_exptl_crystal_density_diffrn      3.541
_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   0.12097  -0.02074   0.76336   0.02475
As2   0.42379   0.13895   0.85640   0.02436
As3   0.32100   0.12646   0.17807   0.02420
As4   0.03937   0.16109   0.71454   0.02637
SX1   0.34449  -0.00622   0.70100   0.02690
SX2   0.21412  -0.02339   0.11560   0.02600
SX3   0.23878   0.22609   0.63950   0.02930
SX4   0.10658   0.20990   0.05220   0.03080
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 0.02580 0.02250 0.02440 -0.00370 0.00460 -0.00300
As2 0.02100 0.02360 0.02950 -0.00100 0.00870 0.00150
As3 0.02310 0.02730 0.02070 -0.00120 0.00380 -0.00340
As4 0.02200 0.02700 0.02750 0.00540 0.00260 0.00200
SX1 0.03070 0.02510 0.02700 0.00330 0.01200 -0.00290
SX2 0.02780 0.02570 0.02450 -0.00250 0.00730 0.00410
SX3 0.03280 0.02480 0.03080 0.00320 0.01030 0.00860
SX4 0.02900 0.03180 0.03380 0.00600 0.01260 -0.00570