# generated using pymatgen data_Nd5Ti3(P3Ir4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.77128295 _cell_length_b 12.77128368 _cell_length_c 3.98673522 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd5Ti3(P3Ir4)4 _chemical_formula_sum 'Nd5 Ti3 P12 Ir16' _cell_volume 563.14093909 _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 Nd Nd0 1 0.33333300 0.66666700 0.50000000 1.0 Nd Nd1 1 0.66666700 0.33333300 0.50000000 1.0 Nd Nd2 1 0.00000000 0.81084590 0.00000000 1.0 Nd Nd3 1 0.18915410 0.18915410 0.00000000 1.0 Nd Nd4 1 0.81084590 1.00000000 0.00000000 1.0 Ti Ti5 1 0.00000000 0.44591734 0.50000000 1.0 Ti Ti6 1 0.55408266 0.55408266 0.50000000 1.0 Ti Ti7 1 0.44591734 0.00000000 0.50000000 1.0 P P8 1 0.00000000 0.63615321 0.50000000 1.0 P P9 1 0.36384679 0.36384679 0.50000000 1.0 P P10 1 0.63615321 1.00000000 0.50000000 1.0 P P11 1 0.51844416 0.68511575 0.00000000 1.0 P P12 1 0.31488425 0.83332941 0.00000000 1.0 P P13 1 0.16667059 0.48155584 0.00000000 1.0 P P14 1 0.48155584 0.16667059 0.00000000 1.0 P P15 1 0.68511575 0.51844416 0.00000000 1.0 P P16 1 0.83332941 0.31488425 0.00000000 1.0 P P17 1 0.00000000 0.17811627 0.50000000 1.0 P P18 1 0.82188373 0.82188373 0.50000000 1.0 P P19 1 0.17811627 1.00000000 0.50000000 1.0 Ir Ir20 1 0.51048163 0.86904219 0.00000000 1.0 Ir Ir21 1 0.13095781 0.64144044 0.00000000 1.0 Ir Ir22 1 0.35855956 0.48951837 0.00000000 1.0 Ir Ir23 1 0.48951837 0.35855956 0.00000000 1.0 Ir Ir24 1 0.86904219 0.51048163 0.00000000 1.0 Ir Ir25 1 0.64144044 0.13095781 0.00000000 1.0 Ir Ir26 1 1.00000000 0.28518760 0.00000000 1.0 Ir Ir27 1 0.71481240 0.71481240 0.00000000 1.0 Ir Ir28 1 0.28518760 0.00000000 0.00000000 1.0 Ir Ir29 1 0.62421168 0.80213460 0.50000000 1.0 Ir Ir30 1 0.19786540 0.82207708 0.50000000 1.0 Ir Ir31 1 0.17792292 0.37578832 0.50000000 1.0 Ir Ir32 1 0.37578832 0.17792292 0.50000000 1.0 Ir Ir33 1 0.80213460 0.62421168 0.50000000 1.0 Ir Ir34 1 0.82207708 0.19786540 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0