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: S1Se0-2 ; _database_code_amcsd 0004856 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As S' _cell_length_a 9.3334 _cell_length_b 13.5780 _cell_length_c 6.6006 _cell_angle_alpha 90 _cell_angle_beta 106.499 _cell_angle_gamma 90 _cell_volume 802.044 _exptl_crystal_density_diffrn 3.544 _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_U_iso_or_equiv As1 0.12100 -0.02072 0.76335 0.02366 As2 0.42374 0.13896 0.85628 0.02327 As3 0.32096 0.12643 0.17791 0.02311 As4 0.03926 0.16103 0.71451 0.02499 SX1 0.34415 -0.00626 0.70090 0.02560 SX2 0.21431 -0.02341 0.11564 0.02522 SX3 0.23868 0.22617 0.63965 0.02757 SX4 0.10680 0.20995 0.05213 0.02857 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 0.02444 0.02287 0.02291 -0.00408 0.00547 -0.00333 As2 0.01995 0.02396 0.02782 -0.00092 0.00992 0.00157 As3 0.02156 0.02803 0.01906 -0.00120 0.00464 -0.00353 As4 0.02051 0.02792 0.02513 0.00576 0.00418 0.00232 SX1 0.02760 0.02480 0.02730 0.00320 0.01230 -0.00330 SX2 0.02560 0.02750 0.02310 -0.00260 0.00800 0.00430 SX3 0.03200 0.02390 0.02860 0.00320 0.01150 0.00790 SX4 0.02720 0.03140 0.02990 0.00620 0.01250 -0.00560