# generated using pymatgen data_Hf5P12IrRu18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.32563256 _cell_length_b 12.32563347 _cell_length_c 3.87441064 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999757 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5P12IrRu18 _chemical_formula_sum 'Hf5 P12 Ir1 Ru18' _cell_volume 509.74709226 _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 Hf Hf0 1 0.33333300 0.66666700 0.00000000 1.0 Hf Hf1 1 0.66666700 0.33333300 0.00000000 1.0 Hf Hf2 1 0.80650822 0.00000000 0.50000000 1.0 Hf Hf3 1 0.00000000 0.80650822 0.50000000 1.0 Hf Hf4 1 0.19349178 0.19349178 0.50000000 1.0 P P5 1 0.18110244 0.00000000 0.00000000 1.0 P P6 1 1.00000000 0.18110244 0.00000000 1.0 P P7 1 0.81889756 0.81889756 0.00000000 1.0 P P8 1 0.17284675 0.47982660 0.50000000 1.0 P P9 1 0.52017340 0.69302014 0.50000000 1.0 P P10 1 0.30697986 0.82715325 0.50000000 1.0 P P11 1 0.69302014 0.52017340 0.50000000 1.0 P P12 1 0.82715325 0.30697986 0.50000000 1.0 P P13 1 0.47982660 0.17284675 0.50000000 1.0 P P14 1 0.63035198 0.00000000 0.00000000 1.0 P P15 1 0.00000000 0.63035198 0.00000000 1.0 P P16 1 0.36964802 0.36964802 0.00000000 1.0 Ir Ir17 1 0.00000000 0.00000000 0.00000000 1.0 Ru Ru18 1 0.44489446 0.00000000 0.00000000 1.0 Ru Ru19 1 0.00000000 0.44489446 0.00000000 1.0 Ru Ru20 1 0.55510554 0.55510554 0.00000000 1.0 Ru Ru21 1 0.36533635 0.49476833 0.50000000 1.0 Ru Ru22 1 0.50523167 0.87056802 0.50000000 1.0 Ru Ru23 1 0.12943198 0.63466365 0.50000000 1.0 Ru Ru24 1 0.87056802 0.50523167 0.50000000 1.0 Ru Ru25 1 0.63466365 0.12943198 0.50000000 1.0 Ru Ru26 1 0.49476833 0.36533635 0.50000000 1.0 Ru Ru27 1 0.18431990 0.37320876 0.00000000 1.0 Ru Ru28 1 0.62679124 0.81111213 0.00000000 1.0 Ru Ru29 1 0.18888787 0.81568010 0.00000000 1.0 Ru Ru30 1 0.81111213 0.62679124 0.00000000 1.0 Ru Ru31 1 0.81568010 0.18888787 0.00000000 1.0 Ru Ru32 1 0.37320876 0.18431990 0.00000000 1.0 Ru Ru33 1 0.27839591 0.00000000 0.50000000 1.0 Ru Ru34 1 1.00000000 0.27839591 0.50000000 1.0 Ru Ru35 1 0.72160409 0.72160409 0.50000000 1.0