# generated using pymatgen data_LuTh(B2Ir3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62833209 _cell_length_b 5.62833270 _cell_length_c 8.63574798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000215 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTh(B2Ir3)3 _chemical_formula_sum 'Lu1 Th1 B6 Ir9' _cell_volume 236.91363555 _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 Lu Lu0 1 0.00000000 0.00000000 0.29012294 1.0 Th Th1 1 0.00000000 0.00000000 0.69729113 1.0 B B2 1 0.66666700 0.33333300 0.00266968 1.0 B B3 1 0.33333300 0.66666700 0.00266968 1.0 B B4 1 0.66666700 0.33333300 0.66747694 1.0 B B5 1 0.33333300 0.66666700 0.66747694 1.0 B B6 1 0.33333300 0.66666700 0.33245490 1.0 B B7 1 0.66666700 0.33333300 0.33245490 1.0 Ir Ir8 1 0.50000000 0.50000000 0.83820519 1.0 Ir Ir9 1 0.50000000 0.00000000 0.83820519 1.0 Ir Ir10 1 0.00000000 0.50000000 0.83820519 1.0 Ir Ir11 1 0.50000000 0.50000000 0.16526752 1.0 Ir Ir12 1 0.50000000 0.00000000 0.16526752 1.0 Ir Ir13 1 0.00000000 0.50000000 0.16526752 1.0 Ir Ir14 1 0.50000000 0.50000000 0.49898826 1.0 Ir Ir15 1 0.50000000 0.00000000 0.49898826 1.0 Ir Ir16 1 0.00000000 0.50000000 0.49898826 1.0