data_global _chemical_name_mineral 'Krutaite' loop_ _publ_author_name 'Milman V' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 58 _journal_year 2002 _journal_page_first 437 _journal_page_last 447 _publ_section_title ; Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling ; _database_code_amcsd 0009925 _chemical_compound_source 'hypothetical structure calculated using DFT' _chemical_formula_sum 'Cu Se2' _cell_length_a 6.119 _cell_length_b 6.119 _cell_length_c 6.119 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 229.109 _exptl_crystal_density_diffrn 6.421 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu 0.00000 0.00000 0.00000 Se 0.39040 0.39040 0.39040