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: S1Se1-17
;
_database_code_amcsd 0004872
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As S.9 Se.1'
_cell_length_a 9.3805
_cell_length_b 13.6021
_cell_length_c 6.6197
_cell_angle_alpha 90
_cell_angle_beta 106.442
_cell_angle_gamma 90
_cell_volume 810.097
_exptl_crystal_density_diffrn      3.662
_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_occupancy
_atom_site_U_iso_or_equiv
As1   0.12068  -0.02056   0.76273   1.00000   0.02748
As2   0.42372   0.13933   0.85679   1.00000   0.02627
As3   0.32137   0.12715   0.17737   1.00000   0.02643
As4   0.04008   0.16094   0.71331   1.00000   0.02921
SX1   0.34502  -0.00740   0.69883   0.88500   0.03080
SeX1   0.34502  -0.00740   0.69883   0.11500   0.03080
SX2   0.21436  -0.02442   0.11896   0.87100   0.02850
SeX2   0.21436  -0.02442   0.11896   0.12900   0.02850
SX3   0.23899   0.22692   0.63838   0.93400   0.03320
SeX3   0.23899   0.22692   0.63838   0.06600   0.03320
SX4   0.10626   0.21179   0.05218   0.90900   0.03220
SeX4   0.10626   0.21179   0.05218   0.09000   0.03220
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 0.03020 0.02440 0.02720 -0.00400 0.00700 -0.00340
As2 0.02450 0.02520 0.03050 -0.00140 0.01010 0.00160
As3 0.02620 0.03020 0.02210 -0.00130 0.00560 -0.00310
As4 0.02640 0.02940 0.02950 0.00650 0.00400 0.00270
SX1 0.03450 0.02840 0.03120 0.00390 0.01220 -0.00140
SeX1 0.03450 0.02840 0.03120 0.00390 0.01220 -0.00140
SX2 0.03100 0.02790 0.02760 -0.00250 0.00980 0.00320
SeX2 0.03100 0.02790 0.02760 -0.00250 0.00980 0.00320
SX3 0.03830 0.02830 0.03390 0.00290 0.01170 0.00550
SeX3 0.03830 0.02830 0.03390 0.00290 0.01170 0.00550
SX4 0.03270 0.03320 0.03310 0.00760 0.01360 -0.00470
SeX4 0.03270 0.03320 0.03310 0.00760 0.01360 -0.00470