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: S1Se1-1 ; _database_code_amcsd 0004860 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.663 Se.338)' _cell_length_a 9.4342 _cell_length_b 13.6374 _cell_length_c 6.6443 _cell_angle_alpha 90 _cell_angle_beta 106.523 _cell_angle_gamma 90 _cell_volume 819.542 _exptl_crystal_density_diffrn 3.982 _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 0.11910 -0.01993 0.76060 1.00000 0.02850 As2 0.42416 0.13982 0.85844 1.00000 0.02840 As3 0.32232 0.12847 0.17723 1.00000 0.02800 As4 0.03978 0.16074 0.71013 1.00000 0.03030 SX1 0.34373 -0.00869 0.69754 0.61600 0.03290 SeX1 0.34373 -0.00869 0.69754 0.38400 0.03290 SX2 0.21391 -0.02487 0.11851 0.58700 0.03100 SeX2 0.21391 -0.02487 0.11851 0.41300 0.03100 SX3 0.24040 0.22833 0.63979 0.78100 0.03060 SeX3 0.24040 0.22833 0.63979 0.21900 0.03060 SX4 0.10824 0.21377 0.05416 0.66600 0.03330 SeX4 0.10824 0.21377 0.05416 0.33400 0.03330 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 0.02990 0.02670 0.02790 -0.00410 0.00640 -0.00380 As2 0.02510 0.02940 0.03200 -0.00060 0.01030 0.00110 As3 0.02670 0.03400 0.02270 -0.00160 0.00630 -0.00410 As4 0.02540 0.03210 0.03080 0.00580 0.00400 0.00240 SX1 0.03530 0.03120 0.03370 0.00360 0.01190 -0.00070 SeX1 0.03530 0.03120 0.03370 0.00360 0.01190 -0.00070 SX2 0.03020 0.03230 0.03080 -0.00110 0.00940 0.00240 SeX2 0.03020 0.03230 0.03080 -0.00110 0.00940 0.00240 SX3 0.03280 0.02960 0.03140 0.00300 0.01190 0.00680 SeX3 0.03280 0.02960 0.03140 0.00300 0.01190 0.00680 SX4 0.03120 0.03690 0.03380 0.00340 0.01260 -0.00440 SeX4 0.03120 0.03690 0.03380 0.00340 0.01260 -0.00440