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: S1Se2-1
;
_database_code_amcsd 0004874
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As (S.763 Se.237)'
_cell_length_a 9.4193
_cell_length_b 13.6027
_cell_length_c 6.6311
_cell_angle_alpha 90
_cell_angle_beta 106.483
_cell_angle_gamma 90
_cell_volume 814.713
_exptl_crystal_density_diffrn      3.852
_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   0.12027  -0.02012   0.76210   1.00000   0.02810
As2   0.42419   0.13989   0.85820   1.00000   0.02740
As3   0.32215   0.12816   0.17710   1.00000   0.02760
As4   0.04081   0.16092   0.71260   1.00000   0.03010
SX1   0.34464  -0.00778   0.69845   0.73400   0.03130
SeX1   0.34464  -0.00778   0.69845   0.26600   0.03130
SX2   0.21428  -0.02450   0.11888   0.68400   0.03060
SeX2   0.21428  -0.02450   0.11888   0.31600   0.03060
SX3   0.23972   0.22765   0.63911   0.85100   0.03240
SeX3   0.23972   0.22765   0.63911   0.14900   0.03240
SX4   0.10777   0.21330   0.05369   0.78100   0.03180
SeX4   0.10777   0.21330   0.05369   0.21900   0.03180
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 0.03040 0.02490 0.02780 -0.00400 0.00610 -0.00370
As2 0.02480 0.02630 0.03100 -0.00060 0.00820 0.00230
As3 0.02690 0.03270 0.02150 -0.00040 0.00390 -0.00290
As4 0.02730 0.02900 0.03080 0.00560 0.00280 0.00130
SX1 0.03480 0.02940 0.03060 0.00320 0.01000 -0.00270
SeX1 0.03480 0.02940 0.03060 0.00320 0.01000 -0.00270
SX2 0.03010 0.03090 0.03040 -0.00270 0.00650 0.00290
SeX2 0.03010 0.03090 0.03040 -0.00270 0.00650 0.00290
SX3 0.03500 0.02960 0.02940 0.00520 0.00580 0.01040
SeX3 0.03500 0.02960 0.02940 0.00520 0.00580 0.01040
SX4 0.02880 0.03410 0.03460 0.00560 0.01290 -0.00430
SeX4 0.02880 0.03410 0.03460 0.00560 0.01290 -0.00430