# generated using pymatgen data_Th(Al5Fe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75440983 _cell_length_b 6.75440983 _cell_length_c 8.95694774 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.80599298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th(Al5Fe)2 _chemical_formula_sum 'Th2 Al20 Fe4' _cell_volume 404.84778340 _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 0.87497376 0.12502624 0.75000000 1.0 Th Th1 1 0.12502624 0.87497376 0.25000000 1.0 Al Al2 1 0.51867588 0.77856814 0.75000000 1.0 Al Al3 1 0.48132412 0.22143186 0.25000000 1.0 Al Al4 1 0.59203250 0.86663414 0.25000000 1.0 Al Al5 1 0.77124817 0.77124817 -0.00000000 1.0 Al Al6 1 0.16189550 0.83810450 0.59965478 1.0 Al Al7 1 0.22875183 0.22875183 -0.00000000 1.0 Al Al8 1 0.13336586 0.40796750 0.25000000 1.0 Al Al9 1 0.62370038 0.37629962 0.95057217 1.0 Al Al10 1 0.83810450 0.16189550 0.09965478 1.0 Al Al11 1 0.37629962 0.62370038 0.45057217 1.0 Al Al12 1 0.16189550 0.83810450 0.90034522 1.0 Al Al13 1 0.22143186 0.48132412 0.75000000 1.0 Al Al14 1 0.37629962 0.62370038 0.04942783 1.0 Al Al15 1 0.83810450 0.16189550 0.40034522 1.0 Al Al16 1 0.62370038 0.37629962 0.54942783 1.0 Al Al17 1 0.40796750 0.13336586 0.75000000 1.0 Al Al18 1 0.77856814 0.51867588 0.25000000 1.0 Al Al19 1 0.77124817 0.77124817 0.50000000 1.0 Al Al20 1 0.22875183 0.22875183 0.50000000 1.0 Al Al21 1 0.86663414 0.59203250 0.75000000 1.0 Fe Fe22 1 -0.00000000 0.50000000 0.50000000 1.0 Fe Fe23 1 -0.00000000 0.50000000 -0.00000000 1.0 Fe Fe24 1 0.50000000 -0.00000000 -0.00000000 1.0 Fe Fe25 1 0.50000000 -0.00000000 0.50000000 1.0