# generated using pymatgen data_Sc5Ti3(P3Ir4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.63216860 _cell_length_b 12.63216718 _cell_length_c 3.85265108 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000112 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Ti3(P3Ir4)4 _chemical_formula_sum 'Sc5 Ti3 P12 Ir16' _cell_volume 532.40985142 _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 0.33333300 0.66666700 0.00000000 1.0 Sc Sc1 1 0.66666700 0.33333300 0.00000000 1.0 Sc Sc2 1 0.81446602 1.00000000 0.50000000 1.0 Sc Sc3 1 0.00000000 0.81446602 0.50000000 1.0 Sc Sc4 1 0.18553398 0.18553398 0.50000000 1.0 Ti Ti5 1 0.44752323 0.00000000 0.00000000 1.0 Ti Ti6 1 1.00000000 0.44752323 0.00000000 1.0 Ti Ti7 1 0.55247677 0.55247677 0.00000000 1.0 P P8 1 0.17406930 0.00000000 0.00000000 1.0 P P9 1 1.00000000 0.17406930 0.00000000 1.0 P P10 1 0.82593070 0.82593070 0.00000000 1.0 P P11 1 0.17031243 0.48311317 0.50000000 1.0 P P12 1 0.51688683 0.68719825 0.50000000 1.0 P P13 1 0.31280175 0.82968757 0.50000000 1.0 P P14 1 0.68719825 0.51688683 0.50000000 1.0 P P15 1 0.82968757 0.31280175 0.50000000 1.0 P P16 1 0.48311317 0.17031243 0.50000000 1.0 P P17 1 0.64444746 1.00000000 0.00000000 1.0 P P18 1 0.00000000 0.64444746 0.00000000 1.0 P P19 1 0.35555254 0.35555254 0.00000000 1.0 Ir Ir20 1 0.36035993 0.49532404 0.50000000 1.0 Ir Ir21 1 0.50467596 0.86503689 0.50000000 1.0 Ir Ir22 1 0.13496311 0.63964007 0.50000000 1.0 Ir Ir23 1 0.86503689 0.50467596 0.50000000 1.0 Ir Ir24 1 0.63964007 0.13496311 0.50000000 1.0 Ir Ir25 1 0.49532404 0.36035993 0.50000000 1.0 Ir Ir26 1 0.17922393 0.37014496 0.00000000 1.0 Ir Ir27 1 0.62985504 0.80908096 0.00000000 1.0 Ir Ir28 1 0.19091904 0.82077607 0.00000000 1.0 Ir Ir29 1 0.80908096 0.62985504 0.00000000 1.0 Ir Ir30 1 0.82077607 0.19091904 0.00000000 1.0 Ir Ir31 1 0.37014496 0.17922393 0.00000000 1.0 Ir Ir32 1 0.28064655 1.00000000 0.50000000 1.0 Ir Ir33 1 0.00000000 0.28064655 0.50000000 1.0 Ir Ir34 1 0.71935345 0.71935345 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.00000000 1.0