# generated using pymatgen data_Th5Mg3(P3Ir4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.84479697 _cell_length_b 12.84479664 _cell_length_c 4.04325858 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000084 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th5Mg3(P3Ir4)4 _chemical_formula_sum 'Th5 Mg3 P12 Ir16' _cell_volume 577.71896149 _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 1.00000000 0.80776377 0.00000000 1.0 Th Th3 1 0.19223623 0.19223623 0.00000000 1.0 Th Th4 1 0.80776377 0.00000000 0.00000000 1.0 Mg Mg5 1 1.00000000 0.44067419 0.50000000 1.0 Mg Mg6 1 0.55932581 0.55932581 0.50000000 1.0 Mg Mg7 1 0.44067419 0.00000000 0.50000000 1.0 P P8 1 1.00000000 0.63520969 0.50000000 1.0 P P9 1 0.36479031 0.36479031 0.50000000 1.0 P P10 1 0.63520969 0.00000000 0.50000000 1.0 P P11 1 0.52014884 0.68606123 0.00000000 1.0 P P12 1 0.31393877 0.83408861 0.00000000 1.0 P P13 1 0.16591139 0.47985116 0.00000000 1.0 P P14 1 0.47985116 0.16591139 0.00000000 1.0 P P15 1 0.68606123 0.52014884 0.00000000 1.0 P P16 1 0.83408861 0.31393877 0.00000000 1.0 P P17 1 0.00000000 0.17861070 0.50000000 1.0 P P18 1 0.82138930 0.82138930 0.50000000 1.0 P P19 1 0.17861070 0.00000000 0.50000000 1.0 Ir Ir20 1 0.51045100 0.86660460 0.00000000 1.0 Ir Ir21 1 0.13339540 0.64384840 0.00000000 1.0 Ir Ir22 1 0.35615160 0.48954900 0.00000000 1.0 Ir Ir23 1 0.48954900 0.35615160 0.00000000 1.0 Ir Ir24 1 0.86660460 0.51045100 0.00000000 1.0 Ir Ir25 1 0.64384840 0.13339540 0.00000000 1.0 Ir Ir26 1 0.00000000 0.28046839 0.00000000 1.0 Ir Ir27 1 0.71953161 0.71953161 0.00000000 1.0 Ir Ir28 1 0.28046839 0.00000000 0.00000000 1.0 Ir Ir29 1 0.62448204 0.80289593 0.50000000 1.0 Ir Ir30 1 0.19710407 0.82158610 0.50000000 1.0 Ir Ir31 1 0.17841390 0.37551796 0.50000000 1.0 Ir Ir32 1 0.37551796 0.17841390 0.50000000 1.0 Ir Ir33 1 0.80289593 0.62448204 0.50000000 1.0 Ir Ir34 1 0.82158610 0.19710407 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0