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: S1Se1-10 ; _database_code_amcsd 0004868 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.562 Se.438)' _cell_length_a 9.4725 _cell_length_b 13.6493 _cell_length_c 6.6579 _cell_angle_alpha 90 _cell_angle_beta 106.542 _cell_angle_gamma 90 _cell_volume 825.192 _exptl_crystal_density_diffrn 4.105 _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 0.11861 -0.01982 0.75985 1.00000 0.02510 As2 0.42447 0.14003 0.85965 1.00000 0.02460 As3 0.32226 0.12898 0.17667 1.00000 0.02480 As4 0.03993 0.16075 0.70928 1.00000 0.02650 SX1 0.34363 -0.00879 0.69744 0.52700 0.02820 SeX1 0.34363 -0.00879 0.69744 0.47300 0.02820 SX2 0.21415 -0.02463 0.11875 0.47600 0.02740 SeX2 0.21415 -0.02463 0.11875 0.52400 0.02740 SX3 0.24051 0.22844 0.63990 0.69200 0.02870 SeX3 0.24051 0.22844 0.63990 0.30800 0.02870 SX4 0.10839 0.21392 0.05431 0.55500 0.02980 SeX4 0.10839 0.21392 0.05431 0.44500 0.02980 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 0.02660 0.02090 0.02560 -0.00290 0.00410 -0.00370 As2 0.01920 0.02600 0.02920 0.00050 0.00800 0.00050 As3 0.02180 0.03070 0.02000 -0.00090 0.00300 -0.00380 As4 0.01870 0.02800 0.02860 0.00530 0.00000 0.00200 SX1 0.02890 0.02530 0.02990 0.00340 0.00750 0.00040 SeX1 0.02890 0.02530 0.02990 0.00340 0.00750 0.00040 SX2 0.02320 0.02910 0.02950 -0.00180 0.00730 0.00160 SeX2 0.02320 0.02910 0.02950 -0.00180 0.00730 0.00160 SX3 0.02750 0.02670 0.03040 0.00150 0.00560 0.00350 SeX3 0.02750 0.02670 0.03040 0.00150 0.00560 0.00350 SX4 0.02730 0.03320 0.03110 0.00460 0.01170 -0.00320 SeX4 0.02730 0.03320 0.03110 0.00460 0.01170 -0.00320