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: S1Se0-5
;
_database_code_amcsd 0004859
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As S'
_cell_length_a 9.3453
_cell_length_b 13.5885
_cell_length_c 6.5973
_cell_angle_alpha 90
_cell_angle_beta 106.4598
_cell_angle_gamma 90
_cell_volume 803.449
_exptl_crystal_density_diffrn      3.538
_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   0.12128  -0.02066   0.76357   0.02575
As2   0.42386   0.13900   0.85648   0.02558
As3   0.32100   0.12653   0.17798   0.02519
As4   0.03947   0.16105   0.71471   0.02745
SX1   0.34465  -0.00601   0.70108   0.02800
SX2   0.21438  -0.02321   0.11636   0.02710
SX3   0.23897   0.22620   0.63959   0.03040
SX4   0.10710   0.20997   0.05235   0.03090
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 0.02450 0.02292 0.02840 -0.00402 0.00510 -0.00333
As2 0.02000 0.02440 0.03360 -0.00130 0.00939 0.00158
As3 0.02170 0.02850 0.02390 -0.00149 0.00429 -0.00365
As4 0.02080 0.02860 0.03040 0.00554 0.00306 0.00221
SX1 0.02930 0.02530 0.03180 0.00340 0.01290 -0.00370
SX2 0.02550 0.02730 0.02790 -0.00240 0.00680 0.00500
SX3 0.03240 0.02460 0.03510 0.00300 0.01120 0.00760
SX4 0.02770 0.03170 0.03490 0.00620 0.01140 -0.00640