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: S1Se2-11 ; _database_code_amcsd 0004882 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.615 Se.385)' _cell_length_a 9.4592 _cell_length_b 13.6345 _cell_length_c 6.6501 _cell_angle_alpha 90 _cell_angle_beta 106.382 _cell_angle_gamma 90 _cell_volume 822.854 _exptl_crystal_density_diffrn 4.037 _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 0.12003 -0.01984 0.76104 1.00000 0.03030 As2 0.42439 0.14042 0.85897 1.00000 0.02940 As3 0.32264 0.12887 0.17664 1.00000 0.02930 As4 0.04115 0.16070 0.71102 1.00000 0.03220 SX1 0.34419 -0.00822 0.69801 0.56400 0.03700 SeX1 0.34419 -0.00822 0.69801 0.43600 0.03700 SX2 0.21448 -0.02430 0.11908 0.51700 0.03380 SeX2 0.21448 -0.02430 0.11908 0.48300 0.03380 SX3 0.24057 0.22850 0.63996 0.74500 0.03550 SeX3 0.24057 0.22850 0.63996 0.25500 0.03550 SX4 0.10868 0.21421 0.05460 0.63400 0.03610 SeX4 0.10868 0.21421 0.05460 0.36600 0.03610 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 0.03420 0.02480 0.03010 -0.00450 0.00640 -0.00400 As2 0.02640 0.02890 0.03400 0.00020 0.01070 0.00190 As3 0.02970 0.03430 0.02330 -0.00090 0.00660 -0.00270 As4 0.02830 0.03210 0.03270 0.00560 0.00260 0.00160 SX1 0.04240 0.03320 0.03580 0.00190 0.01200 -0.00120 SeX1 0.04240 0.03320 0.03580 0.00190 0.01200 -0.00120 SX2 0.03370 0.03380 0.03500 -0.00110 0.01160 0.00290 SeX2 0.03370 0.03380 0.03500 -0.00110 0.01160 0.00290 SX3 0.03860 0.03030 0.03800 0.00120 0.01170 0.00600 SeX3 0.03860 0.03030 0.03800 0.00120 0.01170 0.00600 SX4 0.03600 0.03790 0.03720 0.00500 0.01520 -0.00620 SeX4 0.03600 0.03790 0.03720 0.00500 0.01520 -0.00620