data_global _chemical_name_mineral 'Antimonselite' loop_ _publ_author_name 'Caracas R' 'Gonze X' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 32 _journal_year 2005 _journal_page_first 295 _journal_page_last 300 _publ_section_title ; First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se Note: Hypothetical sulphosalt structure derived from density functional theory ; _database_code_amcsd 0008967 _chemical_formula_sum 'Sb2 Se3' _cell_length_a 11.794 _cell_length_b 3.986 _cell_length_c 11.648 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 547.583 _exptl_crystal_density_diffrn 5.827 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sb1 0.53040 0.25000 0.17210 Sb2 0.64750 0.75000 0.46040 Se1 0.62890 0.75000 0.05530 Se2 0.71410 0.25000 0.30510 Se3 0.44640 0.75000 0.37130