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: S1Se1-18
;
_database_code_amcsd 0004873
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As (S.908 Se.093)'
_cell_length_a 9.3527
_cell_length_b 13.5795
_cell_length_c 6.6069
_cell_angle_alpha 90
_cell_angle_beta 106.382
_cell_angle_gamma 90
_cell_volume 805.044
_exptl_crystal_density_diffrn      3.674
_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   0.12098  -0.02069   0.76305   1.00000   0.02619
As2   0.42389   0.13933   0.85677   1.00000   0.02608
As3   0.32130   0.12715   0.17745   1.00000   0.02619
As4   0.04002   0.16086   0.71373   1.00000   0.02831
SX1   0.34527  -0.00715   0.69908   0.89700   0.03050
SeX1   0.34527  -0.00715   0.69908   0.10300   0.03050
SX2   0.21446  -0.02432   0.11906   0.88800   0.02870
SeX2   0.21446  -0.02432   0.11906   0.11200   0.02870
SX3   0.23888   0.22681   0.63827   0.94100   0.03220
SeX3   0.23888   0.22681   0.63827   0.05900   0.03220
SX4   0.10642   0.21195   0.05234   0.90400   0.03330
SeX4   0.10642   0.21195   0.05234   0.09600   0.03330
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 0.02420 0.02600 -0.00430 0.00570 -0.00370
As2 0.02350 0.02560 0.03110 -0.00080 0.01090 0.00140
As3 0.02550 0.03030 0.02200 -0.00060 0.00540 -0.00260
As4 0.02420 0.02850 0.03020 0.00590 0.00450 0.00190
SX1 0.03380 0.02860 0.03150 0.00390 0.01310 -0.00120
SeX1 0.03380 0.02860 0.03150 0.00390 0.01310 -0.00120
SX2 0.02840 0.02920 0.02890 -0.00260 0.00850 0.00210
SeX2 0.02840 0.02920 0.02890 -0.00260 0.00850 0.00210
SX3 0.03490 0.02900 0.03400 0.00140 0.01200 0.00800
SeX3 0.03490 0.02900 0.03400 0.00140 0.01200 0.00800
SX4 0.03190 0.03570 0.03330 0.00560 0.01060 -0.00700
SeX4 0.03190 0.03570 0.03330 0.00560 0.01060 -0.00700