data_global _chemical_name_mineral 'Bonazziite' loop_ _publ_author_name 'Bonazzi P' 'Bindi L' 'Pratesi G' 'Menchetti S' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1323 _journal_page_last 1330 _publ_section_title ; Light-induced changes in molecular arsenic sulfides: State of the art and new evidence by single-crystal X-ray diffraction Sample: B2-840, light exposure for t = 840 minutes Note: bonazziite - alacranite series ; _database_code_amcsd 0004219 _chemical_formula_sum 'As2 S2.11' _cell_length_a 9.831 _cell_length_b 9.444 _cell_length_c 8.986 _cell_angle_alpha 90 _cell_angle_beta 101.36 _cell_angle_gamma 90 _cell_volume 817.951 _exptl_crystal_density_diffrn 3.532 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 0.00060 -0.20970 0.05760 0.78000 0.06070 As1b 0.04600 -0.16600 0.09300 0.22000 0.12100 As2 -0.16060 -0.40520 0.13180 0.78000 0.06350 As2b -0.11400 -0.46600 0.17600 0.22000 0.07400 S1 0.00000 -0.06210 0.25000 1.00000 0.07700 S2 0.00000 -0.55190 0.25000 0.78000 0.08400 S3 -0.20450 -0.30940 0.33770 1.00000 0.07900 S4 -0.10200 -0.32500 -0.00400 0.22000 0.07500 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 0.06100 0.07600 0.04400 0.01200 0.00890 0.01300 As1b 0.09300 0.05300 0.21000 0.01900 0.02700 0.04300 As2 0.04300 0.06500 0.07700 0.00680 -0.00160 -0.02000 As2b 0.05400 0.10100 0.07200 -0.00900 0.02300 -0.04500 S1 0.08300 0.05300 0.09400 0.00000 0.01700 0.00000 S2 0.06100 0.04700 0.13700 0.00000 -0.00100 0.00000 S3 0.05000 0.11000 0.08400 -0.00400 0.02700 -0.01300 S4 0.09000 0.09000 0.04100 0.05000 0.00400 0.00200