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: S1Se1-15 ; _database_code_amcsd 0004870 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.848 Se.152)' _cell_length_a 9.3828 _cell_length_b 13.5837 _cell_length_c 6.6182 _cell_angle_alpha 90 _cell_angle_beta 106.4839 _cell_angle_gamma 90 _cell_volume 808.842 _exptl_crystal_density_diffrn 3.749 _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 0.12097 -0.02050 0.76295 1.00000 0.02562 As2 0.42392 0.13939 0.85713 1.00000 0.02487 As3 0.32151 0.12725 0.17744 1.00000 0.02529 As4 0.04026 0.16086 0.71340 1.00000 0.02758 SX1 0.34511 -0.00731 0.69892 0.83600 0.03170 SeX1 0.34511 -0.00731 0.69892 0.16400 0.03170 SX2 0.21449 -0.02429 0.11909 0.81000 0.03200 SeX2 0.21449 -0.02429 0.11909 0.19000 0.03200 SX3 0.23921 0.22714 0.63860 0.89500 0.03410 SeX3 0.23921 0.22714 0.63860 0.10500 0.03410 SX4 0.10648 0.21201 0.05240 0.85000 0.03560 SeX4 0.10648 0.21201 0.05240 0.15000 0.03560 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 0.02750 0.02270 0.02500 -0.00470 0.00470 -0.00360 As2 0.02180 0.02350 0.03010 -0.00090 0.00870 0.00150 As3 0.02460 0.02870 0.02070 -0.00160 0.00340 -0.00360 As4 0.02400 0.02770 0.02810 0.00570 0.00260 0.00210 SX1 0.03460 0.02980 0.03150 0.00240 0.01100 -0.00170 SeX1 0.03460 0.02980 0.03150 0.00240 0.01100 -0.00170 SX2 0.03220 0.03140 0.03190 -0.00290 0.00800 0.00270 SeX2 0.03220 0.03140 0.03190 -0.00290 0.00800 0.00270 SX3 0.03940 0.02860 0.03540 0.00260 0.01270 0.00740 SeX3 0.03940 0.02860 0.03540 0.00260 0.01270 0.00740 SX4 0.03420 0.03710 0.03670 0.00590 0.01220 -0.00600 SeX4 0.03420 0.03710 0.03670 0.00590 0.01220 -0.00600