# generated using pymatgen data_Th5Sc3(P3Ir4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.90530899 _cell_length_b 12.90531003 _cell_length_c 4.02890145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000237 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th5Sc3(P3Ir4)4 _chemical_formula_sum 'Th5 Sc3 P12 Ir16' _cell_volume 581.10433552 _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 0.33333300 0.66666700 0.50000000 1.0 Th Th1 1 0.66666700 0.33333300 0.50000000 1.0 Th Th2 1 0.00000000 0.81392854 0.00000000 1.0 Th Th3 1 0.18607146 0.18607146 0.00000000 1.0 Th Th4 1 0.81392854 1.00000000 0.00000000 1.0 Sc Sc5 1 0.00000000 0.44260391 0.50000000 1.0 Sc Sc6 1 0.55739609 0.55739609 0.50000000 1.0 Sc Sc7 1 0.44260391 1.00000000 0.50000000 1.0 P P8 1 1.00000000 0.64167432 0.50000000 1.0 P P9 1 0.35832568 0.35832568 0.50000000 1.0 P P10 1 0.64167432 0.00000000 0.50000000 1.0 P P11 1 0.51996101 0.68474288 0.00000000 1.0 P P12 1 0.31525712 0.83521913 0.00000000 1.0 P P13 1 0.16478087 0.48003899 0.00000000 1.0 P P14 1 0.48003899 0.16478087 0.00000000 1.0 P P15 1 0.68474288 0.51996101 0.00000000 1.0 P P16 1 0.83521913 0.31525712 0.00000000 1.0 P P17 1 1.00000000 0.17794958 0.50000000 1.0 P P18 1 0.82205042 0.82205042 0.50000000 1.0 P P19 1 0.17794958 0.00000000 0.50000000 1.0 Ir Ir20 1 0.50976790 0.86493251 0.00000000 1.0 Ir Ir21 1 0.13506749 0.64483739 0.00000000 1.0 Ir Ir22 1 0.35516261 0.49023210 0.00000000 1.0 Ir Ir23 1 0.49023210 0.35516261 0.00000000 1.0 Ir Ir24 1 0.86493251 0.50976790 0.00000000 1.0 Ir Ir25 1 0.64483739 0.13506749 0.00000000 1.0 Ir Ir26 1 1.00000000 0.28213482 0.00000000 1.0 Ir Ir27 1 0.71786518 0.71786518 0.00000000 1.0 Ir Ir28 1 0.28213482 0.00000000 0.00000000 1.0 Ir Ir29 1 0.62770798 0.80634420 0.50000000 1.0 Ir Ir30 1 0.19365580 0.82136377 0.50000000 1.0 Ir Ir31 1 0.17863623 0.37229202 0.50000000 1.0 Ir Ir32 1 0.37229202 0.17863623 0.50000000 1.0 Ir Ir33 1 0.80634420 0.62770798 0.50000000 1.0 Ir Ir34 1 0.82136377 0.19365580 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0