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: S1Se1-14 ; _database_code_amcsd 0004869 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.84 Se.16)' _cell_length_a 9.3874 _cell_length_b 13.6002 _cell_length_c 6.6233 _cell_angle_alpha 90 _cell_angle_beta 106.444 _cell_angle_gamma 90 _cell_volume 811.012 _exptl_crystal_density_diffrn 3.751 _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 0.12090 -0.02041 0.76250 1.00000 0.02580 As2 0.42429 0.13968 0.85740 1.00000 0.02480 As3 0.32160 0.12759 0.17750 1.00000 0.02550 As4 0.04054 0.16105 0.71310 1.00000 0.02760 SX1 0.34493 -0.00749 0.69874 0.81200 0.03150 SeX1 0.34493 -0.00749 0.69874 0.18800 0.03150 SX2 0.21445 -0.02433 0.11905 0.80700 0.03000 SeX2 0.21445 -0.02433 0.11905 0.19300 0.03000 SX3 0.23941 0.22734 0.63880 0.88900 0.03330 SeX3 0.23941 0.22734 0.63880 0.11100 0.03330 SX4 0.10719 0.21272 0.05311 0.85200 0.03140 SeX4 0.10719 0.21272 0.05311 0.14800 0.03140 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 0.02910 0.02110 0.02680 -0.00390 0.00690 -0.00400 As2 0.02420 0.02230 0.02980 -0.00050 0.01070 0.00110 As3 0.02570 0.02850 0.02210 -0.00250 0.00640 -0.00280 As4 0.02540 0.02550 0.02930 0.00490 0.00360 0.00310 SX1 0.03700 0.02790 0.03300 0.00290 0.01540 -0.00110 SeX1 0.03700 0.02790 0.03300 0.00290 0.01540 -0.00110 SX2 0.03300 0.02680 0.03170 -0.00310 0.01180 0.00230 SeX2 0.03300 0.02680 0.03170 -0.00310 0.01180 0.00230 SX3 0.03600 0.02800 0.03610 0.00670 0.01130 0.00860 SeX3 0.03600 0.02800 0.03610 0.00670 0.01130 0.00860 SX4 0.03300 0.03230 0.03060 0.00950 0.01160 -0.00380 SeX4 0.03300 0.03230 0.03060 0.00950 0.01160 -0.00380