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: S1Se1-5
;
_database_code_amcsd 0004863
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As (S.572 Se.428)'
_cell_length_a 9.4424
_cell_length_b 13.6400
_cell_length_c 6.6537
_cell_angle_alpha 90
_cell_angle_beta 106.506
_cell_angle_gamma 90
_cell_volume 821.644
_exptl_crystal_density_diffrn      4.108
_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   0.11865  -0.01991   0.76043   1.00000   0.02470
As2   0.42448   0.14011   0.85911   1.00000   0.02420
As3   0.32250   0.12878   0.17699   1.00000   0.02460
As4   0.03991   0.16078   0.70955   1.00000   0.02670
SX1   0.34334  -0.00908   0.69715   0.53300   0.02950
SeX1   0.34334  -0.00908   0.69715   0.46700   0.02950
SX2   0.21374  -0.02504   0.11834   0.49600   0.02740
SeX2   0.21374  -0.02504   0.11834   0.50400   0.02740
SX3   0.24062   0.22855   0.64001   0.70100   0.02940
SeX3   0.24062   0.22855   0.64001   0.29900   0.02940
SX4   0.10881   0.21434   0.05473   0.56000   0.03200
SeX4   0.10881   0.21434   0.05473   0.44000   0.03200
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 0.02730 0.02080 0.02400 -0.00350 0.00390 -0.00380
As2 0.02150 0.02360 0.02750 -0.00110 0.00670 0.00080
As3 0.02480 0.02900 0.01810 -0.00040 0.00330 -0.00340
As4 0.02310 0.02650 0.02690 0.00570 0.00130 0.00250
SX1 0.03500 0.02580 0.02800 0.00270 0.00950 -0.00060
SeX1 0.03500 0.02580 0.02800 0.00270 0.00950 -0.00060
SX2 0.02680 0.02800 0.02710 -0.00220 0.00720 0.00260
SeX2 0.02680 0.02800 0.02710 -0.00220 0.00720 0.00260
SX3 0.03570 0.02530 0.02650 0.00240 0.00760 0.00560
SeX3 0.03570 0.02530 0.02650 0.00240 0.00760 0.00560
SX4 0.03230 0.03440 0.03010 0.00430 0.01020 -0.00550
SeX4 0.03230 0.03440 0.03010 0.00430 0.01020 -0.00550