data_Structure Cu4.21Zn8.79 _audit_creation_date 06-08-29 _audit_update_record 06-08-29 _chemical_formula_sum 'Cu4.21Zn8.79' _chemical_formula_weight 842.22 _cell_length_a 8.8829(7) _cell_length_b 8.8829(7) _cell_length_c 8.8829(7) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_int_tables_number 217 _symmetry_space_group_name_H-M 'I -4 3 m' _symmetry_space_group_name_Hall 'I_-4_2_3' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 '-x, z, -y' 6 'x, -y, -z' 7 '-x, -z, y' 8 '-z, -y, x' 9 '-x, y, -z' 10 'z, -y, -x' 11 'z, x, y' 12 'y, z, x' 13 '-y, -z, x' 14 'z, -x, -y' 15 '-y, z, -x' 16 '-z, -x, y' 17 '-z, x, -y' 18 'y, -z, -x' 19 '-y, -x, z' 20 'y, x, z' 21 'x, -z, -y' 22 'x, z, y' 23 '-z, y, -x' 24 'z, y, x' 25 '0.500+x, 0.500+y, 0.500+z' 26 '0.500+y, 0.500-x, 0.500-z' 27 '0.500-x, 0.500-y, 0.500+z' 28 '0.500-y, 0.500+x, 0.500-z' 29 '0.500-x, 0.500+z, 0.500-y' 30 '0.500+x, 0.500-y, 0.500-z' 31 '0.500-x, 0.500-z, 0.500+y' 32 '0.500-z, 0.500-y, 0.500+x' 33 '0.500-x, 0.500+y, 0.500-z' 34 '0.500+z, 0.500-y, 0.500-x' 35 '0.500+z, 0.500+x, 0.500+y' 36 '0.500+y, 0.500+z, 0.500+x' 37 '0.500-y, 0.500-z, 0.500+x' 38 '0.500+z, 0.500-x, 0.500-y' 39 '0.500-y, 0.500+z, 0.500-x' 40 '0.500-z, 0.500-x, 0.500+y' 41 '0.500-z, 0.500+x, 0.500-y' 42 '0.500+y, 0.500-z, 0.500-x' 43 '0.500-y, 0.500-x, 0.500+z' 44 '0.500+y, 0.500+x, 0.500+z' 45 '0.500+x, 0.500-z, 0.500-y' 46 '0.500+x, 0.500+z, 0.500+y' 47 '0.500-z, 0.500+y, 0.500-x' 48 '0.500+z, 0.500+y, 0.500+x' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv M1 Cu 0.82827(6) 0.82827(6) 0.82827(6) ? 8 c ? d Uiso 0.0087(2) M2 Zn 0.10737(6) 0.10737(6) 0.10737(6) ? 8 c ? d Uiso 0.0097(2) M3 Cu 0.3569(1) 0.0000 0.0000 0.73(2) 12 e ? d Uiso 0.0181(3) M3 Zn 0.3569(1) 0.0000 0.0000 0.27 12 e ? d Uiso 0.0181(3) M4 Zn 0.31032(7) 0.31032(7) 0.03651(7) ? 24 g ? d Uiso 0.0141(2)