# generated using pymatgen data_Mg6NbB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57242700 _cell_length_b 6.40752600 _cell_length_c 10.74132400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6NbB _chemical_formula_sum 'Mg12 Nb2 B2' _cell_volume 314.69871855 _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 0.26444600 0.08224800 1.0 Mg Mg1 1 0.00000000 0.73555400 0.08224800 1.0 Mg Mg2 1 0.00000000 0.50000000 0.82911900 1.0 Mg Mg3 1 0.50000000 0.24416900 0.90104100 1.0 Mg Mg4 1 0.50000000 0.75583100 0.90104100 1.0 Mg Mg5 1 0.50000000 0.50000000 0.65982000 1.0 Mg Mg6 1 0.00000000 0.76444600 0.58224800 1.0 Mg Mg7 1 0.00000000 0.23555400 0.58224800 1.0 Mg Mg8 1 0.00000000 0.00000000 0.32911900 1.0 Mg Mg9 1 0.50000000 0.74416900 0.40104100 1.0 Mg Mg10 1 0.50000000 0.25583100 0.40104100 1.0 Mg Mg11 1 0.50000000 0.00000000 0.15982000 1.0 Nb Nb12 1 0.00000000 0.50000000 0.31377200 1.0 Nb Nb13 1 0.00000000 0.00000000 0.81377200 1.0 B B14 1 0.50000000 0.50000000 0.23071100 1.0 B B15 1 0.50000000 0.00000000 0.73071100 1.0