# generated using pymatgen data_Mg6TiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56738200 _cell_length_b 6.29869700 _cell_length_c 10.85142500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6TiB _chemical_formula_sum 'Mg12 Ti2 B2' _cell_volume 312.17982021 _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 0.00000000 0.26247900 0.08270100 1.0 Mg Mg1 1 0.00000000 0.73752100 0.08270100 1.0 Mg Mg2 1 0.00000000 0.50000000 0.83223300 1.0 Mg Mg3 1 0.50000000 0.23813900 0.90379800 1.0 Mg Mg4 1 0.50000000 0.76186100 0.90379800 1.0 Mg Mg5 1 0.50000000 0.50000000 0.66560700 1.0 Mg Mg6 1 0.00000000 0.76247900 0.58270100 1.0 Mg Mg7 1 0.00000000 0.23752100 0.58270100 1.0 Mg Mg8 1 0.00000000 0.00000000 0.33223300 1.0 Mg Mg9 1 0.50000000 0.73813900 0.40379800 1.0 Mg Mg10 1 0.50000000 0.26186100 0.40379800 1.0 Mg Mg11 1 0.50000000 0.00000000 0.16560700 1.0 Ti Ti12 1 0.00000000 0.50000000 0.31003600 1.0 Ti Ti13 1 0.00000000 0.00000000 0.81003600 1.0 B B14 1 0.50000000 0.50000000 0.21912600 1.0 B B15 1 0.50000000 0.00000000 0.71912600 1.0