data_global _chemical_name_mineral 'Guanajuatite' 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 0008969 _chemical_formula_sum 'Bi2 Se3' _cell_length_a 11.830 _cell_length_b 4.090 _cell_length_c 11.620 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 562.230 _exptl_crystal_density_diffrn 7.736 _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 Bi1 0.51200 0.25000 0.17200 Bi2 0.65700 0.75000 0.46600 Se1 0.63000 0.75000 0.05600 Se2 0.71300 0.25000 0.30700 Se3 0.43300 0.75000 0.37600