# generated using pymatgen data_Ca2Al20FeIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80081322 _cell_length_b 6.80585861 _cell_length_c 9.05121860 _cell_angle_alpha 90.10648855 _cell_angle_beta 89.84871083 _cell_angle_gamma 96.98403663 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Al20FeIr3 _chemical_formula_sum 'Ca2 Al20 Fe1 Ir3' _cell_volume 415.82858348 _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 Ca Ca0 1 0.87496211 0.12476707 0.24941003 1.0 Ca Ca1 1 0.12503789 0.87523293 0.75058997 1.0 Al Al2 1 0.22474898 0.22374651 0.49778928 1.0 Al Al3 1 0.77008872 0.78006984 0.00310805 1.0 Al Al4 1 0.77525102 0.77625349 0.50221072 1.0 Al Al5 1 0.22991128 0.21993016 0.99689195 1.0 Al Al6 1 0.37974693 0.62166595 0.55352304 1.0 Al Al7 1 0.61916022 0.37245006 0.05095421 1.0 Al Al8 1 0.58638395 0.86185593 0.75549259 1.0 Al Al9 1 0.41361605 0.13814407 0.24450741 1.0 Al Al10 1 0.85847631 0.59102088 0.24926060 1.0 Al Al11 1 0.14152369 0.40897912 0.75073940 1.0 Al Al12 1 0.47987792 0.22111478 0.75547890 1.0 Al Al13 1 0.52012208 0.77888522 0.24452110 1.0 Al Al14 1 0.22516586 0.47938655 0.24865813 1.0 Al Al15 1 0.77483414 0.52061345 0.75134187 1.0 Al Al16 1 0.15892925 0.84114936 0.39723935 1.0 Al Al17 1 0.83542360 0.15464635 0.90188378 1.0 Al Al18 1 0.84107075 0.15885064 0.60276065 1.0 Al Al19 1 0.16457640 0.84535365 0.09811622 1.0 Al Al20 1 0.38083978 0.62754994 0.94904579 1.0 Al Al21 1 0.62025307 0.37833405 0.44647696 1.0 Fe Fe22 1 0.50000000 0.00000000 0.00000000 1.0 Ir Ir23 1 0.00000000 0.50000000 0.50000000 1.0 Ir Ir24 1 0.00000000 0.50000000 0.00000000 1.0 Ir Ir25 1 0.50000000 0.00000000 0.50000000 1.0