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: S1Se1-6 ; _database_code_amcsd 0004864 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.607 Se.392)' _cell_length_a 9.4461 _cell_length_b 13.6429 _cell_length_c 6.6526 _cell_angle_alpha 90 _cell_angle_beta 106.550 _cell_angle_gamma 90 _cell_volume 821.817 _exptl_crystal_density_diffrn 4.054 _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 -0.02006 0.76030 1.00000 0.02650 As2 0.42386 0.14017 0.85840 1.00000 0.02500 As3 0.32230 0.12867 0.17670 1.00000 0.02650 As4 0.04018 0.16082 0.70900 1.00000 0.02750 SX1 0.34335 -0.00907 0.69716 0.56100 0.02960 SeX1 0.34335 -0.00907 0.69716 0.43900 0.02960 SX2 0.21389 -0.02489 0.11849 0.53200 0.02760 SeX2 0.21389 -0.02489 0.11849 0.46800 0.02760 SX3 0.24057 0.22850 0.63996 0.73200 0.03190 SeX3 0.24057 0.22850 0.63996 0.26800 0.03190 SX4 0.10869 0.21422 0.05461 0.60500 0.03040 SeX4 0.10869 0.21422 0.05461 0.39500 0.03040 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 0.02850 0.02270 0.02840 -0.00400 0.00850 -0.00470 As2 0.02010 0.02610 0.03030 0.00100 0.00960 0.00110 As3 0.02770 0.03170 0.02040 -0.00110 0.00750 -0.00460 As4 0.02160 0.02840 0.03100 0.00620 0.00520 0.00230 SX1 0.03090 0.02730 0.03210 0.00490 0.01170 -0.00040 SeX1 0.03090 0.02730 0.03210 0.00490 0.01170 -0.00040 SX2 0.02710 0.02950 0.02860 -0.00280 0.01190 0.00120 SeX2 0.02710 0.02950 0.02860 -0.00280 0.01190 0.00120 SX3 0.04000 0.02480 0.03230 0.00170 0.01140 0.00740 SeX3 0.04000 0.02480 0.03230 0.00170 0.01140 0.00740 SX4 0.02900 0.03330 0.03110 0.00450 0.01260 -0.00610 SeX4 0.02900 0.03330 0.03110 0.00450 0.01260 -0.00610