# generated using pymatgen data_Th(Al5Ru)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84559166 _cell_length_b 6.84559181 _cell_length_c 9.13478491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.49807423 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th(Al5Ru)2 _chemical_formula_sum 'Th2 Al20 Ru4' _cell_volume 424.41507568 _cell_formula_units_Z 2 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 Th Th0 1 0.87348041 0.12651959 0.75000000 1.0 Th Th1 1 0.12651959 0.87348041 0.25000000 1.0 Al Al2 1 0.40507772 0.14034391 0.75000000 1.0 Al Al3 1 0.14034391 0.40507772 0.25000000 1.0 Al Al4 1 0.59492228 0.85965609 0.25000000 1.0 Al Al5 1 0.85965609 0.59492228 0.75000000 1.0 Al Al6 1 0.51625388 0.77931836 0.75000000 1.0 Al Al7 1 0.77931836 0.51625388 0.25000000 1.0 Al Al8 1 0.48374612 0.22068164 0.25000000 1.0 Al Al9 1 0.22068164 0.48374612 0.75000000 1.0 Al Al10 1 0.84063446 0.15936554 0.39761255 1.0 Al Al11 1 0.15936554 0.84063446 0.60238745 1.0 Al Al12 1 0.84063446 0.15936554 0.10238745 1.0 Al Al13 1 0.15936554 0.84063446 0.89761255 1.0 Al Al14 1 0.62228518 0.37771482 0.54862725 1.0 Al Al15 1 0.37771482 0.62228518 0.45137275 1.0 Al Al16 1 0.62228518 0.37771482 0.95137275 1.0 Al Al17 1 0.37771482 0.62228518 0.04862725 1.0 Al Al18 1 0.77298154 0.77298154 0.00000000 1.0 Al Al19 1 0.77298154 0.77298154 0.50000000 1.0 Al Al20 1 0.22701846 0.22701846 0.00000000 1.0 Al Al21 1 0.22701846 0.22701846 0.50000000 1.0 Ru Ru22 1 0.50000000 0.00000000 0.00000000 1.0 Ru Ru23 1 0.00000000 0.50000000 0.00000000 1.0 Ru Ru24 1 0.50000000 0.00000000 0.50000000 1.0 Ru Ru25 1 0.00000000 0.50000000 0.50000000 1.0