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: S1Se2-4
;
_database_code_amcsd 0004877
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As S.8 Se.2'
_cell_length_a 9.4223
_cell_length_b 13.5906
_cell_length_c 6.6354
_cell_angle_alpha 90
_cell_angle_beta 106.446
_cell_angle_gamma 90
_cell_volume 814.931
_exptl_crystal_density_diffrn      3.794
_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   0.12039  -0.02017   0.76171   1.00000   0.02993
As2   0.42412   0.13987   0.85811   1.00000   0.02955
As3   0.32209   0.12809   0.17737   1.00000   0.02980
As4   0.04077   0.16081   0.71239   1.00000   0.03200
SX1   0.34454  -0.00788   0.69835   0.76800   0.02980
SeX1   0.34454  -0.00788   0.69835   0.23200   0.02980
SX2   0.21420  -0.02458   0.11880   0.72800   0.03030
SeX2   0.21420  -0.02458   0.11880   0.27300   0.03030
SX3   0.23997   0.22790   0.63936   0.89800   0.02930
SeX3   0.23997   0.22790   0.63936   0.10200   0.02930
SX4   0.10773   0.21326   0.05365   0.80700   0.03190
SeX4   0.10773   0.21326   0.05365   0.19300   0.03190
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 0.03250 0.02300 0.03170 -0.00320 0.00490 -0.00350
As2 0.02670 0.02660 0.03630 0.00020 0.01050 0.00230
As3 0.02950 0.03150 0.02640 -0.00120 0.00500 -0.00330
As4 0.02950 0.03010 0.03320 0.00620 0.00320 0.00160
SX1 0.03520 0.02610 0.02930 0.00270 0.01120 -0.00130
SeX1 0.03520 0.02610 0.02930 0.00270 0.01120 -0.00130
SX2 0.03020 0.02650 0.03350 -0.00190 0.00780 0.00340
SeX2 0.03020 0.02650 0.03350 -0.00190 0.00780 0.00340
SX3 0.03260 0.02270 0.03250 0.00180 0.00930 0.00760
SeX3 0.03260 0.02270 0.03250 0.00180 0.00930 0.00760
SX4 0.03170 0.03160 0.03340 0.00550 0.01110 -0.00410
SeX4 0.03170 0.03160 0.03340 0.00550 0.01110 -0.00410