# generated using pymatgen data_Ca2Al4Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.95732018 _cell_length_b 13.95731986 _cell_length_c 4.27171754 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000309 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Al4Au3 _chemical_formula_sum 'Ca8 Al16 Au12' _cell_volume 720.67128593 _cell_formula_units_Z 4 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 Ca Ca0 1 0.44837120 0.00000000 0.00000000 1.0 Ca Ca1 1 0.00000000 0.44837120 0.00000000 1.0 Ca Ca2 1 0.55162880 0.55162880 0.00000000 1.0 Ca Ca3 1 0.33333300 0.66666700 0.00000000 1.0 Ca Ca4 1 0.66666700 0.33333300 0.00000000 1.0 Ca Ca5 1 0.81875874 1.00000000 0.50000000 1.0 Ca Ca6 1 1.00000000 0.81875874 0.50000000 1.0 Ca Ca7 1 0.18124126 0.18124126 0.50000000 1.0 Al Al8 1 0.18404436 0.38029883 0.00000000 1.0 Al Al9 1 0.61970117 0.80374754 0.00000000 1.0 Al Al10 1 0.38029883 0.18404436 0.00000000 1.0 Al Al11 1 0.19625246 0.81595564 0.00000000 1.0 Al Al12 1 0.80374754 0.61970117 0.00000000 1.0 Al Al13 1 0.81595564 0.19625246 0.00000000 1.0 Al Al14 1 0.28034380 0.00000000 0.50000000 1.0 Al Al15 1 0.00000000 0.28034380 0.50000000 1.0 Al Al16 1 0.71965620 0.71965620 0.50000000 1.0 Al Al17 1 0.34947548 0.47091050 0.50000000 1.0 Al Al18 1 0.52908950 0.87856598 0.50000000 1.0 Al Al19 1 0.47091050 0.34947548 0.50000000 1.0 Al Al20 1 0.12143402 0.65052452 0.50000000 1.0 Al Al21 1 0.87856598 0.52908950 0.50000000 1.0 Al Al22 1 0.65052452 0.12143402 0.50000000 1.0 Al Al23 1 0.00000000 0.00000000 0.00000000 1.0 Au Au24 1 0.17209651 0.48745010 0.50000000 1.0 Au Au25 1 0.51254990 0.68464641 0.50000000 1.0 Au Au26 1 0.48745010 0.17209651 0.50000000 1.0 Au Au27 1 0.31535359 0.82790349 0.50000000 1.0 Au Au28 1 0.68464641 0.51254990 0.50000000 1.0 Au Au29 1 0.82790349 0.31535359 0.50000000 1.0 Au Au30 1 0.18198790 0.00000000 0.00000000 1.0 Au Au31 1 0.00000000 0.18198790 0.00000000 1.0 Au Au32 1 0.81801210 0.81801210 0.00000000 1.0 Au Au33 1 0.65248023 1.00000000 0.00000000 1.0 Au Au34 1 1.00000000 0.65248023 0.00000000 1.0 Au Au35 1 0.34751977 0.34751977 0.00000000 1.0