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: S1Se1-16 ; _database_code_amcsd 0004871 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.87 Se.13)' _cell_length_a 9.3616 _cell_length_b 13.5833 _cell_length_c 6.6080 _cell_angle_alpha 90 _cell_angle_beta 106.378 _cell_angle_gamma 90 _cell_volume 806.186 _exptl_crystal_density_diffrn 3.727 _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 0.12080 -0.02050 0.76259 1.00000 0.02620 As2 0.42389 0.13927 0.85738 1.00000 0.02560 As3 0.32140 0.12721 0.17770 1.00000 0.02580 As4 0.04020 0.16097 0.71340 1.00000 0.02790 SX1 0.34513 -0.00729 0.69894 0.84600 0.03200 SeX1 0.34513 -0.00729 0.69894 0.15400 0.03200 SX2 0.21436 -0.02442 0.11896 0.83500 0.03010 SeX2 0.21436 -0.02442 0.11896 0.16500 0.03010 SX3 0.23919 0.22712 0.63858 0.92200 0.03130 SeX3 0.23919 0.22712 0.63858 0.07800 0.03130 SX4 0.10646 0.21199 0.05238 0.87700 0.03340 SeX4 0.10646 0.21199 0.05238 0.12300 0.03340 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 0.02770 0.02480 0.02530 -0.00370 0.00580 -0.00340 As2 0.02320 0.02470 0.03040 -0.00130 0.01040 0.00150 As3 0.02500 0.03050 0.02140 -0.00060 0.00590 -0.00360 As4 0.02430 0.02920 0.02860 0.00640 0.00490 0.00320 SX1 0.03440 0.03210 0.03110 0.00340 0.01190 -0.00100 SeX1 0.03440 0.03210 0.03110 0.00340 0.01190 -0.00100 SX2 0.02870 0.03160 0.03010 -0.00210 0.00810 0.00450 SeX2 0.02870 0.03160 0.03010 -0.00210 0.00810 0.00450 SX3 0.03450 0.02780 0.03360 0.00270 0.01310 0.00650 SeX3 0.03450 0.02780 0.03360 0.00270 0.01310 0.00650 SX4 0.03350 0.03640 0.03260 0.00450 0.01300 -0.00760 SeX4 0.03350 0.03640 0.03260 0.00450 0.01300 -0.00760