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: S1Se1-4
;
_database_code_amcsd 0004862
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As (S.608 Se.392)'
_cell_length_a 9.4602
_cell_length_b 13.6374
_cell_length_c 6.6556
_cell_angle_alpha 90
_cell_angle_beta 106.4895
_cell_angle_gamma 90
_cell_volume 823.341
_exptl_crystal_density_diffrn      4.046
_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   0.11901  -0.02014   0.76064   1.00000   0.02340
As2   0.42431   0.13999   0.85919   1.00000   0.02280
As3   0.32226   0.12879   0.17684   1.00000   0.02270
As4   0.04005   0.16074   0.70973   1.00000   0.02480
SX1   0.34387  -0.00855   0.69768   0.56400   0.02690
SeX1   0.34387  -0.00855   0.69768   0.43600   0.02690
SX2   0.21419  -0.02459   0.11879   0.53700   0.02430
SeX2   0.21419  -0.02459   0.11879   0.46300   0.02430
SX3   0.24046   0.22839   0.63985   0.72800   0.02690
SeX3   0.24046   0.22839   0.63985   0.27200   0.02690
SX4   0.10821   0.21374   0.05413   0.60100   0.02800
SeX4   0.10821   0.21374   0.05413   0.39900   0.02800
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 0.02290 0.01990 0.02460 -0.00340 0.00170 -0.00360
As2 0.01660 0.02290 0.02880 -0.00010 0.00610 0.00100
As3 0.02030 0.02720 0.01900 -0.00090 0.00320 -0.00370
As4 0.01910 0.02450 0.02700 0.00530 0.00030 0.00250
SX1 0.02890 0.02450 0.02680 0.00200 0.00740 -0.00030
SeX1 0.02890 0.02450 0.02680 0.00200 0.00740 -0.00030
SX2 0.02210 0.02510 0.02560 -0.00160 0.00670 0.00250
SeX2 0.02210 0.02510 0.02560 -0.00160 0.00670 0.00250
SX3 0.02640 0.02270 0.02990 0.00100 0.00540 0.00600
SeX3 0.02640 0.02270 0.02990 0.00100 0.00540 0.00600
SX4 0.02530 0.03130 0.02820 0.00400 0.00920 -0.00440
SeX4 0.02530 0.03130 0.02820 0.00400 0.00920 -0.00440