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: S1Se1-7 ; _database_code_amcsd 0004865 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.603 Se.397)' _cell_length_a 9.4601 _cell_length_b 13.6323 _cell_length_c 6.6492 _cell_angle_alpha 90 _cell_angle_beta 106.491 _cell_angle_gamma 90 _cell_volume 822.227 _exptl_crystal_density_diffrn 4.059 _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 0.11901 -0.02008 0.76074 1.00000 0.02170 As2 0.42392 0.14010 0.85871 1.00000 0.02140 As3 0.32214 0.12866 0.17684 1.00000 0.02180 As4 0.04006 0.16066 0.70982 1.00000 0.02370 SX1 0.34386 -0.00856 0.69767 0.57300 0.02520 SeX1 0.34386 -0.00856 0.69767 0.42700 0.02520 SX2 0.21413 -0.02465 0.11873 0.52200 0.02550 SeX2 0.21413 -0.02465 0.11873 0.47800 0.02550 SX3 0.24035 0.22828 0.63974 0.71400 0.02690 SeX3 0.24035 0.22828 0.63974 0.28600 0.02690 SX4 0.10798 0.21351 0.05390 0.60100 0.02790 SeX4 0.10798 0.21351 0.05390 0.39900 0.02790 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 0.01780 0.02010 0.02430 -0.00360 0.00130 -0.00340 As2 0.01260 0.02430 0.02830 -0.00090 0.00700 0.00030 As3 0.01560 0.02840 0.01940 -0.00050 0.00140 -0.00280 As4 0.01410 0.02590 0.02790 0.00470 0.00080 0.00230 SX1 0.02290 0.02440 0.02880 0.00240 0.00780 0.00060 SeX1 0.02290 0.02440 0.02880 0.00240 0.00780 0.00060 SX2 0.01810 0.02910 0.02880 -0.00220 0.00600 0.00150 SeX2 0.01810 0.02910 0.02880 -0.00220 0.00600 0.00150 SX3 0.02430 0.02570 0.03040 0.00210 0.00730 0.00490 SeX3 0.02430 0.02570 0.03040 0.00210 0.00730 0.00490 SX4 0.01990 0.03360 0.03190 0.00410 0.01000 -0.00560 SeX4 0.01990 0.03360 0.03190 0.00410 0.01000 -0.00560