# generated using pymatgen data_Ce3IrI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.80815639 _cell_length_b 10.80815639 _cell_length_c 10.80815639 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3IrI3 _chemical_formula_sum 'Ce12 Ir4 I12' _cell_volume 971.92548374 _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 Ce Ce0 1 0.27255900 0.75000000 0.22744100 1.0 Ce Ce1 1 0.47744100 0.75000000 0.02255900 1.0 Ce Ce2 1 0.22744100 0.45488200 0.47744100 1.0 Ce Ce3 1 0.02255900 0.04511800 0.27255900 1.0 Ce Ce4 1 0.22744100 0.27255900 0.75000000 1.0 Ce Ce5 1 0.02255900 0.47744100 0.75000000 1.0 Ce Ce6 1 0.47744100 0.22744100 0.45488200 1.0 Ce Ce7 1 0.27255900 0.02255900 0.04511800 1.0 Ce Ce8 1 0.75000000 0.22744100 0.27255900 1.0 Ce Ce9 1 0.75000000 0.02255900 0.47744100 1.0 Ce Ce10 1 0.45488200 0.47744100 0.22744100 1.0 Ce Ce11 1 0.04511800 0.27255900 0.02255900 1.0 Ir Ir12 1 0.50000000 0.00000000 0.25000000 1.0 Ir Ir13 1 0.25000000 0.50000000 0.00000000 1.0 Ir Ir14 1 0.00000000 0.25000000 0.50000000 1.0 Ir Ir15 1 0.25000000 0.25000000 0.25000000 1.0 I I16 1 0.25000000 0.98996100 0.51003900 1.0 I I17 1 0.52007800 0.51003900 0.76003900 1.0 I I18 1 0.25000000 0.76003900 0.73996100 1.0 I I19 1 0.97992200 0.73996100 0.98996100 1.0 I I20 1 0.98996100 0.51003900 0.25000000 1.0 I I21 1 0.73996100 0.98996100 0.97992200 1.0 I I22 1 0.76003900 0.73996100 0.25000000 1.0 I I23 1 0.51003900 0.76003900 0.52007800 1.0 I I24 1 0.51003900 0.25000000 0.98996100 1.0 I I25 1 0.76003900 0.52007800 0.51003900 1.0 I I26 1 0.73996100 0.25000000 0.76003900 1.0 I I27 1 0.98996100 0.97992200 0.73996100 1.0