# generated using pymatgen data_Ca2Al9NiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50344957 _cell_length_b 7.50344944 _cell_length_c 9.47992449 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.96885934 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Al9NiIr2 _chemical_formula_sum 'Ca4 Al18 Ni2 Ir4' _cell_volume 462.37424184 _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 0.99130663 0.66204362 0.25000000 1.0 Ca Ca1 1 0.00869337 0.33795638 0.75000000 1.0 Ca Ca2 1 0.66204362 0.99130663 0.25000000 1.0 Ca Ca3 1 0.33795638 0.00869337 0.75000000 1.0 Al Al4 1 0.12021203 0.12021203 0.25000000 1.0 Al Al5 1 0.87978797 0.87978797 0.75000000 1.0 Al Al6 1 0.99837313 0.32957475 0.07085404 1.0 Al Al7 1 0.00162687 0.67042525 0.92914596 1.0 Al Al8 1 0.00162687 0.67042525 0.57085404 1.0 Al Al9 1 0.32957475 0.99837313 0.42914596 1.0 Al Al10 1 0.99837313 0.32957475 0.42914596 1.0 Al Al11 1 0.67042525 0.00162687 0.57085404 1.0 Al Al12 1 0.67042525 0.00162687 0.92914596 1.0 Al Al13 1 0.32957475 0.99837313 0.07085404 1.0 Al Al14 1 0.32942693 0.32942693 0.53806018 1.0 Al Al15 1 0.67057307 0.67057307 0.46193982 1.0 Al Al16 1 0.67057307 0.67057307 0.03806018 1.0 Al Al17 1 0.32942693 0.32942693 0.96193982 1.0 Al Al18 1 0.33278158 0.54032266 0.25000000 1.0 Al Al19 1 0.66721842 0.45967734 0.75000000 1.0 Al Al20 1 0.54032266 0.33278158 0.25000000 1.0 Al Al21 1 0.45967734 0.66721842 0.75000000 1.0 Ni Ni22 1 0.00000000 0.00000000 0.00000000 1.0 Ni Ni23 1 0.00000000 0.00000000 0.50000000 1.0 Ir Ir24 1 0.67042174 0.32957826 0.00000000 1.0 Ir Ir25 1 0.32957826 0.67042174 0.00000000 1.0 Ir Ir26 1 0.32957826 0.67042174 0.50000000 1.0 Ir Ir27 1 0.67042174 0.32957826 0.50000000 1.0