# generated using pymatgen data_Sc22Tc5Sn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51545720 _cell_length_b 9.75129547 _cell_length_c 9.75129582 _cell_angle_alpha 58.40625953 _cell_angle_beta 60.79686935 _cell_angle_gamma 60.79686757 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc22Tc5Sn2Ir _chemical_formula_sum 'Sc22 Tc5 Sn2 Ir1' _cell_volume 639.06183445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.80671708 0.80671708 0.19328292 1.0 Sc Sc1 1 0.19328292 0.80671708 0.19328292 1.0 Sc Sc2 1 0.80241868 0.19758132 0.19758132 1.0 Sc Sc3 1 0.19328292 0.19328292 0.80671708 1.0 Sc Sc4 1 0.80671708 0.19328292 0.80671708 1.0 Sc Sc5 1 0.19758132 0.80241868 0.80241868 1.0 Sc Sc6 1 0.62092447 0.60421709 0.15393196 1.0 Sc Sc7 1 0.62092447 0.15393196 0.60421709 1.0 Sc Sc8 1 0.15393196 0.62092447 0.62092447 1.0 Sc Sc9 1 0.60421709 0.62092447 0.62092447 1.0 Sc Sc10 1 0.37907553 0.39578291 0.84606804 1.0 Sc Sc11 1 0.37907553 0.84606804 0.39578291 1.0 Sc Sc12 1 0.84606804 0.37907553 0.37907553 1.0 Sc Sc13 1 0.39578291 0.37907553 0.37907553 1.0 Sc Sc14 1 0.83288621 0.86310606 0.47111953 1.0 Sc Sc15 1 0.83288621 0.47111953 0.86310606 1.0 Sc Sc16 1 0.47111953 0.83288621 0.83288621 1.0 Sc Sc17 1 0.86310606 0.83288621 0.83288621 1.0 Sc Sc18 1 0.16711379 0.13689394 0.52888047 1.0 Sc Sc19 1 0.16711379 0.52888047 0.13689394 1.0 Sc Sc20 1 0.52888047 0.16711379 0.16711379 1.0 Sc Sc21 1 0.13689394 0.16711379 0.16711379 1.0 Tc Tc22 1 0.00000000 0.00000000 0.00000000 1.0 Tc Tc23 1 0.00000000 0.00000000 0.50000000 1.0 Tc Tc24 1 0.50000000 0.00000000 0.50000000 1.0 Tc Tc25 1 0.50000000 0.50000000 0.00000000 1.0 Tc Tc26 1 0.00000000 0.50000000 0.00000000 1.0 Sn Sn27 1 0.00000000 0.50000000 0.50000000 1.0 Sn Sn28 1 0.50000000 0.00000000 0.00000000 1.0 Ir Ir29 1 0.50000000 0.50000000 0.50000000 1.0