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: S1Se1-8
;
_database_code_amcsd 0004866
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As (S.61 Se.39)'
_cell_length_a 9.446
_cell_length_b 13.629
_cell_length_c 6.6496
_cell_angle_alpha 90
_cell_angle_beta 106.426
_cell_angle_gamma 90
_cell_volume 821.127
_exptl_crystal_density_diffrn      4.054
_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   0.11894  -0.02002   0.76050   1.00000   0.02950
As2   0.42399   0.14009   0.85890   1.00000   0.02940
As3   0.32211   0.12871   0.17700   1.00000   0.02930
As4   0.03995   0.16068   0.70960   1.00000   0.03140
SX1   0.34372  -0.00870   0.69753   0.53600   0.03610
SeX1   0.34372  -0.00870   0.69753   0.46400   0.03610
SX2   0.21432  -0.02446   0.11892   0.53400   0.03190
SeX2   0.21432  -0.02446   0.11892   0.46600   0.03190
SX3   0.24009   0.22802   0.63949   0.73700   0.03290
SeX3   0.24009   0.22802   0.63949   0.26300   0.03290
SX4   0.10808   0.21361   0.05400   0.63200   0.03290
SeX4   0.10808   0.21361   0.05400   0.36800   0.03290
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 0.03010 0.02220 0.03520 -0.00360 0.00750 -0.00300
As2 0.02560 0.02540 0.03850 -0.00060 0.01140 0.00050
As3 0.02780 0.02980 0.02920 -0.00080 0.00630 -0.00360
As4 0.02660 0.02710 0.03770 0.00630 0.00480 0.00270
SX1 0.04050 0.02820 0.04110 0.00290 0.01390 0.00030
SeX1 0.04050 0.02820 0.04110 0.00290 0.01390 0.00030
SX2 0.03110 0.02850 0.03660 -0.00200 0.01040 0.00360
SeX2 0.03110 0.02850 0.03660 -0.00200 0.01040 0.00360
SX3 0.03720 0.02310 0.03730 0.00050 0.00870 0.00460
SeX3 0.03720 0.02310 0.03730 0.00050 0.00870 0.00460
SX4 0.02880 0.03220 0.04050 0.00300 0.01400 -0.00430
SeX4 0.02880 0.03220 0.04050 0.00300 0.01400 -0.00430