# generated using pymatgen data_Tb3P6Ir2Ru7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96611040 _cell_length_b 11.17065149 _cell_length_c 12.47957681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3P6Ir2Ru7 _chemical_formula_sum 'Tb6 P12 Ir4 Ru14' _cell_volume 552.89563374 _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 Tb Tb0 1 0.00000000 0.50000000 0.52496420 1.0 Tb Tb1 1 0.50000000 0.00000000 0.47600648 1.0 Tb Tb2 1 0.50000000 0.81953839 0.20437681 1.0 Tb Tb3 1 0.50000000 0.18046161 0.20437681 1.0 Tb Tb4 1 0.00000000 0.68128749 0.79523718 1.0 Tb Tb5 1 0.00000000 0.31871251 0.79523718 1.0 P P6 1 0.50000000 0.50000000 0.88311215 1.0 P P7 1 0.00000000 0.00000000 0.11728282 1.0 P P8 1 0.50000000 0.50000000 0.34261118 1.0 P P9 1 0.00000000 0.00000000 0.66224628 1.0 P P10 1 0.50000000 0.30112768 0.61585361 1.0 P P11 1 0.50000000 0.69887232 0.61585361 1.0 P P12 1 0.00000000 0.19631849 0.38463501 1.0 P P13 1 0.00000000 0.80368151 0.38463501 1.0 P P14 1 0.50000000 0.84540639 0.89575060 1.0 P P15 1 0.50000000 0.15459361 0.89575060 1.0 P P16 1 0.00000000 0.65683271 0.10132485 1.0 P P17 1 0.00000000 0.34316729 0.10132485 1.0 Ir Ir18 1 0.50000000 0.50000000 0.69345909 1.0 Ir Ir19 1 0.00000000 0.00000000 0.30730154 1.0 Ir Ir20 1 0.00000000 0.62387394 0.28372528 1.0 Ir Ir21 1 0.00000000 0.37612606 0.28372528 1.0 Ru Ru22 1 0.50000000 0.50000000 0.15841047 1.0 Ru Ru23 1 0.00000000 0.00000000 0.84511071 1.0 Ru Ru24 1 0.00000000 0.50000000 0.98835046 1.0 Ru Ru25 1 0.50000000 0.00000000 0.01334856 1.0 Ru Ru26 1 0.50000000 0.33187590 0.99048952 1.0 Ru Ru27 1 0.50000000 0.66812410 0.99048952 1.0 Ru Ru28 1 0.00000000 0.16755774 0.00971757 1.0 Ru Ru29 1 0.00000000 0.83244226 0.00971757 1.0 Ru Ru30 1 0.50000000 0.29964846 0.42773856 1.0 Ru Ru31 1 0.50000000 0.70035154 0.42773856 1.0 Ru Ru32 1 0.00000000 0.20125959 0.57069450 1.0 Ru Ru33 1 0.00000000 0.79874041 0.57069450 1.0 Ru Ru34 1 0.50000000 0.87846370 0.71435403 1.0 Ru Ru35 1 0.50000000 0.12153630 0.71435403 1.0