# generated using pymatgen data_Th2(Al3Ir)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63530032 _cell_length_b 7.63529957 _cell_length_c 9.46153575 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.50851227 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2(Al3Ir)3 _chemical_formula_sum 'Th4 Al18 Ir6' _cell_volume 480.03632726 _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 Th Th0 1 0.99454140 0.67078169 0.75000000 1.0 Th Th1 1 0.00545860 0.32921831 0.25000000 1.0 Th Th2 1 0.67078169 0.99454140 0.75000000 1.0 Th Th3 1 0.32921831 0.00545860 0.25000000 1.0 Al Al4 1 0.13356522 0.13356522 0.75000000 1.0 Al Al5 1 0.86643478 0.86643478 0.25000000 1.0 Al Al6 1 0.00566078 0.33557783 0.57361891 1.0 Al Al7 1 0.99433922 0.66442217 0.42638109 1.0 Al Al8 1 0.99433922 0.66442217 0.07361891 1.0 Al Al9 1 0.33557783 0.00566078 0.92638109 1.0 Al Al10 1 0.00566078 0.33557783 0.92638109 1.0 Al Al11 1 0.66442217 0.99433922 0.07361891 1.0 Al Al12 1 0.66442217 0.99433922 0.42638109 1.0 Al Al13 1 0.33557783 0.00566078 0.57361891 1.0 Al Al14 1 0.33676932 0.33676932 0.04541300 1.0 Al Al15 1 0.66323068 0.66323068 0.95458700 1.0 Al Al16 1 0.66323068 0.66323068 0.54541300 1.0 Al Al17 1 0.33676932 0.33676932 0.45458700 1.0 Al Al18 1 0.34119097 0.54516532 0.75000000 1.0 Al Al19 1 0.65880903 0.45483468 0.25000000 1.0 Al Al20 1 0.54516532 0.34119097 0.75000000 1.0 Al Al21 1 0.45483468 0.65880903 0.25000000 1.0 Ir Ir22 1 0.67274472 0.32725528 0.50000000 1.0 Ir Ir23 1 0.32725528 0.67274472 0.50000000 1.0 Ir Ir24 1 0.32725528 0.67274472 0.00000000 1.0 Ir Ir25 1 0.67274472 0.32725528 0.00000000 1.0 Ir Ir26 1 0.00000000 0.00000000 0.50000000 1.0 Ir Ir27 1 0.00000000 0.00000000 0.00000000 1.0