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: S1Se0-3
;
_database_code_amcsd 0004857
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As S'
_cell_length_a 9.3420
_cell_length_b 13.5666
_cell_length_c 6.5961
_cell_angle_alpha 90
_cell_angle_beta 106.531
_cell_angle_gamma 90
_cell_volume 801.430
_exptl_crystal_density_diffrn      3.547
_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   0.12116  -0.02074   0.76347   0.02617
As2   0.42373   0.13898   0.85626   0.02567
As3   0.32093   0.12655   0.17794   0.02568
As4   0.03945   0.16103   0.71478   0.02791
SX1   0.34460  -0.00606   0.70110   0.02820
SX2   0.21424  -0.02336   0.11580   0.02750
SX3   0.23877   0.22625   0.63960   0.03000
SX4   0.10681   0.20989   0.05190   0.03140
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 0.03120 0.02220 0.02360 -0.00410 0.00540 -0.00330
As2 0.02630 0.02360 0.02820 -0.00106 0.00950 0.00150
As3 0.02860 0.02800 0.01900 -0.00135 0.00442 -0.00340
As4 0.02730 0.02850 0.02570 0.00523 0.00400 0.00240
SX1 0.03550 0.02560 0.02620 0.00420 0.01290 -0.00280
SX2 0.03190 0.02640 0.02380 -0.00180 0.00750 0.00400
SX3 0.03840 0.02380 0.02920 0.00310 0.01150 0.00810
SX4 0.03350 0.03120 0.03090 0.00650 0.01140 -0.00560