# generated using pymatgen data_Ca(Al5Ir)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83707760 _cell_length_b 6.83707792 _cell_length_c 9.07118320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.12294250 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(Al5Ir)2 _chemical_formula_sum 'Ca2 Al20 Ir4' _cell_volume 420.76562283 _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 Ca Ca0 1 0.87356950 0.12643050 0.75000000 1.0 Ca Ca1 1 0.12643050 0.87356950 0.25000000 1.0 Al Al2 1 0.62130092 0.37869908 0.55216268 1.0 Al Al3 1 0.37869908 0.62130092 0.44783732 1.0 Al Al4 1 0.37869908 0.62130092 0.05216268 1.0 Al Al5 1 0.62130092 0.37869908 0.94783732 1.0 Al Al6 1 0.22267654 0.22267654 0.50000000 1.0 Al Al7 1 0.77732346 0.77732346 0.50000000 1.0 Al Al8 1 0.77732346 0.77732346 0.00000000 1.0 Al Al9 1 0.22267654 0.22267654 0.00000000 1.0 Al Al10 1 0.84180456 0.15819544 0.10207573 1.0 Al Al11 1 0.15819544 0.84180456 0.89792427 1.0 Al Al12 1 0.15819544 0.84180456 0.60207573 1.0 Al Al13 1 0.84180456 0.15819544 0.39792427 1.0 Al Al14 1 0.85591289 0.58816832 0.75000000 1.0 Al Al15 1 0.14408711 0.41183168 0.25000000 1.0 Al Al16 1 0.41183168 0.14408711 0.75000000 1.0 Al Al17 1 0.58816832 0.85591289 0.25000000 1.0 Al Al18 1 0.22384655 0.48029121 0.75000000 1.0 Al Al19 1 0.77615345 0.51970879 0.25000000 1.0 Al Al20 1 0.51970879 0.77615345 0.75000000 1.0 Al Al21 1 0.48029121 0.22384655 0.25000000 1.0 Ir Ir22 1 0.00000000 0.50000000 0.50000000 1.0 Ir Ir23 1 0.00000000 0.50000000 0.00000000 1.0 Ir Ir24 1 0.50000000 0.00000000 0.00000000 1.0 Ir Ir25 1 0.50000000 0.00000000 0.50000000 1.0