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: S1Se1-9
;
_database_code_amcsd 0004867
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As (S.587 Se.413)'
_cell_length_a 9.4598
_cell_length_b 13.6531
_cell_length_c 6.6604
_cell_angle_alpha 90
_cell_angle_beta 106.511
_cell_angle_gamma 90
_cell_volume 824.757
_exptl_crystal_density_diffrn      4.070
_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   0.11870  -0.02011   0.76043   1.00000   0.02320
As2   0.42388   0.14016   0.85908   1.00000   0.02270
As3   0.32225   0.12888   0.17682   1.00000   0.02250
As4   0.03976   0.16076   0.70932   1.00000   0.02510
SX1   0.34372  -0.00870   0.69753   0.54700   0.02660
SeX1   0.34372  -0.00870   0.69753   0.45300   0.02660
SX2   0.21361  -0.02517   0.11821   0.50900   0.02520
SeX2   0.21361  -0.02517   0.11821   0.49100   0.02520
SX3   0.24065   0.22858   0.64004   0.70100   0.02790
SeX3   0.24065   0.22858   0.64004   0.29900   0.02790
SX4   0.10840   0.21393   0.05432   0.59300   0.02760
SeX4   0.10840   0.21393   0.05432   0.40700   0.02760
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 0.02260 0.01840 0.02670 -0.00350 0.00430 -0.00330
As2 0.01730 0.02160 0.03000 -0.00080 0.00820 0.00140
As3 0.01920 0.02570 0.02060 -0.00060 0.00240 -0.00320
As4 0.01840 0.02370 0.02970 0.00570 0.00150 0.00250
SX1 0.02830 0.02270 0.02940 0.00280 0.00910 -0.00020
SeX1 0.02830 0.02270 0.02940 0.00280 0.00910 -0.00020
SX2 0.02200 0.02500 0.02810 -0.00170 0.00640 0.00190
SeX2 0.02200 0.02500 0.02810 -0.00170 0.00640 0.00190
SX3 0.02870 0.02330 0.03180 0.00380 0.00870 0.00620
SeX3 0.02870 0.02330 0.03180 0.00380 0.00870 0.00620
SX4 0.02280 0.03090 0.03000 0.00410 0.00890 -0.00400
SeX4 0.02280 0.03090 0.03000 0.00410 0.00890 -0.00400