# generated using pymatgen data_Th5P12Ir6Ru13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.67347218 _cell_length_b 12.64755288 _cell_length_c 3.99310082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.89746337 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th5P12Ir6Ru13 _chemical_formula_sum 'Th5 P12 Ir6 Ru13' _cell_volume 554.86946457 _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 Th Th0 1 0.66780751 0.33233662 0.00000000 1.0 Th Th1 1 0.33346990 0.66687290 0.00000000 1.0 Th Th2 1 0.81049790 0.00197274 0.50000000 1.0 Th Th3 1 0.18780318 0.18896170 0.50000000 1.0 Th Th4 1 0.99953797 0.81085826 0.50000000 1.0 P P5 1 0.62856495 0.00413070 0.00000000 1.0 P P6 1 0.37449599 0.37400500 0.00000000 1.0 P P7 1 0.99967192 0.62502362 0.00000000 1.0 P P8 1 0.68892279 0.51891576 0.50000000 1.0 P P9 1 0.82960700 0.30666795 0.50000000 1.0 P P10 1 0.31201245 0.83176434 0.50000000 1.0 P P11 1 0.51978998 0.68852885 0.50000000 1.0 P P12 1 0.18313325 0.00051076 0.00000000 1.0 P P13 1 0.81609815 0.81697418 0.00000000 1.0 P P14 1 0.99747657 0.18430447 0.00000000 1.0 P P15 1 0.48024741 0.16884775 0.50000000 1.0 P P16 1 0.16865782 0.48078517 0.50000000 1.0 Ir Ir17 1 0.62460918 0.80596608 0.00000000 1.0 Ir Ir18 1 0.18292487 0.37567890 0.00000000 1.0 Ir Ir19 1 0.37568532 0.18093866 0.00000000 1.0 Ir Ir20 1 0.19313662 0.81898603 0.00000000 1.0 Ir Ir21 1 0.80546348 0.62406603 0.00000000 1.0 Ir Ir22 1 0.99968519 0.00015853 0.00000000 1.0 Ru Ru23 1 0.87316032 0.50876653 0.50000000 1.0 Ru Ru24 1 0.49010765 0.36290962 0.50000000 1.0 Ru Ru25 1 0.63454549 0.12448564 0.50000000 1.0 Ru Ru26 1 0.12757267 0.63815750 0.50000000 1.0 Ru Ru27 1 0.36339193 0.49026733 0.50000000 1.0 Ru Ru28 1 0.50921601 0.87164056 0.50000000 1.0 Ru Ru29 1 0.71236695 0.71208941 0.50000000 1.0 Ru Ru30 1 0.00204231 0.28851070 0.50000000 1.0 Ru Ru31 1 0.44613364 0.99750561 0.00000000 1.0 Ru Ru32 1 0.55222335 0.55206469 0.00000000 1.0 Ru Ru33 1 0.00293456 0.44912282 0.00000000 1.0 Ru Ru34 1 0.81971726 0.19710114 0.00000000 1.0 Ru Ru35 1 0.28729147 0.00012544 0.50000000 1.0