# generated using pymatgen data_MgB3Ir4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82072643 _cell_length_b 2.85159566 _cell_length_c 23.56929967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgB3Ir4 _chemical_formula_sum 'Mg2 B6 Ir8' _cell_volume 189.58134135 _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 Mg Mg0 1 0.50000000 0.00000000 0.50000000 1.0 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0 B B2 1 0.50000000 0.00000000 0.37576152 1.0 B B3 1 0.00000000 0.00000000 0.12223974 1.0 B B4 1 0.00000000 0.00000000 0.87776026 1.0 B B5 1 0.00000000 0.50000000 0.23936746 1.0 B B6 1 0.00000000 0.50000000 0.76063254 1.0 B B7 1 0.50000000 0.00000000 0.62423848 1.0 Ir Ir8 1 0.50000000 0.50000000 0.91316099 1.0 Ir Ir9 1 0.50000000 0.00000000 0.19738410 1.0 Ir Ir10 1 0.00000000 0.00000000 0.69398270 1.0 Ir Ir11 1 0.50000000 0.00000000 0.80261590 1.0 Ir Ir12 1 0.50000000 0.50000000 0.08683901 1.0 Ir Ir13 1 0.00000000 0.00000000 0.30601730 1.0 Ir Ir14 1 0.00000000 0.50000000 0.41359465 1.0 Ir Ir15 1 0.00000000 0.50000000 0.58640535 1.0