#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common '' _cell_length_a 5.45000 _cell_length_b 5.45000 _cell_length_c 5.45000 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'F m -3 m' _space_group_IT_number 225 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z' 'x, y, -z' '-x, y, -z' 'x, -y, z' 'x, -y, -z' '-x, y, z' 'z, x, y' '-z, -x, -y' 'z, -x, -y' '-z, x, y' '-z, -x, y' 'z, x, -y' '-z, x, -y' 'z, -x, y' 'y, z, x' '-y, -z, -x' '-y, z, -x' 'y, -z, x' 'y, -z, -x' '-y, z, x' '-y, -z, x' 'y, z, -x' 'y, x, -z' '-y, -x, z' '-y, -x, -z' 'y, x, z' 'y, -x, z' '-y, x, -z' '-y, x, z' 'y, -x, -z' 'x, z, -y' '-x, -z, y' '-x, z, y' 'x, -z, -y' '-x, -z, -y' 'x, z, y' 'x, -z, y' '-x, z, -y' 'z, y, -x' '-z, -y, x' 'z, -y, x' '-z, y, -x' '-z, y, x' 'z, -y, -x' '-z, -y, -x' 'z, y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -y+1/2, -z+1/2' '-x, y+1/2, z+1/2' 'z, x+1/2, y+1/2' '-z, -x+1/2, -y+1/2' 'z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' '-z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-y, -z+1/2, -x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, -z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, -x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, -z+1/2' '-y, x+1/2, z+1/2' 'y, -x+1/2, -z+1/2' 'x, z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' '-x, z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' '-x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, -z+1/2, y+1/2' '-x, z+1/2, -y+1/2' 'z, y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' '-z, y+1/2, x+1/2' 'z, -y+1/2, -x+1/2' '-z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, y, z+1/2' 'z+1/2, x, y+1/2' '-z+1/2, -x, -y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' '-z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, -z, -x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, z, x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, -z+1/2' '-y+1/2, x, z+1/2' 'y+1/2, -x, -z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, z, y+1/2' 'x+1/2, -z, -y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, -z, y+1/2' '-x+1/2, z, -y+1/2' 'z+1/2, y, -x+1/2' '-z+1/2, -y, x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, y, x+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, z' 'z+1/2, x+1/2, y' '-z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' '-z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' '-z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' 'y+1/2, z+1/2, x' '-y+1/2, -z+1/2, -x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, -z+1/2, -x' '-y+1/2, z+1/2, x' '-y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, -x+1/2, -z' 'y+1/2, x+1/2, z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, -z' '-y+1/2, x+1/2, z' 'y+1/2, -x+1/2, -z' 'x+1/2, z+1/2, -y' '-x+1/2, -z+1/2, y' '-x+1/2, z+1/2, y' 'x+1/2, -z+1/2, -y' '-x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, -z+1/2, y' '-x+1/2, z+1/2, -y' 'z+1/2, y+1/2, -x' '-z+1/2, -y+1/2, x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' '-z+1/2, y+1/2, x' 'z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' loop_ _atom_type_symbol _atom_type_oxidation_number S1 -2 Cu1 +1.1 Cu2 +1.1 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol S1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 S Cu1 0.89 0.250000 0.250000 0.250000 Biso 1.000000 Cu Cu2 0.0313 0.500000 0.500000 0.500000 Biso 1.000000 Cu