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: S1Se1-3 ; _database_code_amcsd 0004861 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As (S.495 Se.505)' _cell_length_a 9.4654 _cell_length_b 13.6771 _cell_length_c 6.6635 _cell_angle_alpha 90 _cell_angle_beta 106.517 _cell_angle_gamma 90 _cell_volume 827.055 _exptl_crystal_density_diffrn 4.197 _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 0.11780 -0.01975 0.75947 1.00000 0.02410 As2 0.42432 0.14020 0.85963 1.00000 0.02340 As3 0.32290 0.12921 0.17647 1.00000 0.02320 As4 0.03955 0.16072 0.70840 1.00000 0.02570 SX1 0.34314 -0.00928 0.69695 0.47300 0.02650 SeX1 0.34314 -0.00928 0.69695 0.52700 0.02650 SX2 0.21363 -0.02515 0.11823 0.40700 0.02610 SeX2 0.21363 -0.02515 0.11823 0.59300 0.02610 SX3 0.24116 0.22909 0.64055 0.62300 0.02810 SeX3 0.24116 0.22909 0.64055 0.37700 0.02810 SX4 0.10916 0.21469 0.05508 0.47800 0.03040 SeX4 0.10916 0.21469 0.05508 0.52200 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 0.02580 0.01990 0.02410 -0.00390 0.00330 -0.00340 As2 0.02090 0.02240 0.02670 -0.00040 0.00640 0.00100 As3 0.02290 0.02720 0.01770 -0.00030 0.00280 -0.00350 As4 0.02280 0.02470 0.02610 0.00540 0.00110 0.00310 SX1 0.03090 0.02250 0.02580 0.00330 0.00770 -0.00030 SeX1 0.03090 0.02250 0.02580 0.00330 0.00770 -0.00030 SX2 0.02480 0.02630 0.02650 -0.00080 0.00600 0.00220 SeX2 0.02480 0.02630 0.02650 -0.00080 0.00600 0.00220 SX3 0.03100 0.02350 0.02880 0.00270 0.00670 0.00530 SeX3 0.03100 0.02350 0.02880 0.00270 0.00670 0.00530 SX4 0.03200 0.03080 0.03020 0.00460 0.01150 -0.00340 SeX4 0.03200 0.03080 0.03020 0.00460 0.01150 -0.00340