# generated using pymatgen data_Mg6NbB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75026300 _cell_length_b 5.62855100 _cell_length_c 11.14438700 _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 297.96856245 _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 0.24947100 0.42870500 1.0 Mg Mg1 1 0.50000000 0.75052900 0.42870500 1.0 Mg Mg2 1 0.00000000 0.75255200 0.08131400 1.0 Mg Mg3 1 0.00000000 0.24744800 0.08131400 1.0 Mg Mg4 1 0.00000000 0.00000000 0.32870700 1.0 Mg Mg5 1 0.00000000 0.50000000 0.30788900 1.0 Mg Mg6 1 0.50000000 0.74947100 0.92870500 1.0 Mg Mg7 1 0.50000000 0.25052900 0.92870500 1.0 Mg Mg8 1 0.00000000 0.25255200 0.58131400 1.0 Mg Mg9 1 0.00000000 0.74744800 0.58131400 1.0 Mg Mg10 1 0.00000000 0.50000000 0.82870700 1.0 Mg Mg11 1 0.00000000 0.00000000 0.80788900 1.0 Nb Nb12 1 0.50000000 0.00000000 0.18049300 1.0 Nb Nb13 1 0.50000000 0.50000000 0.68049300 1.0 B B14 1 0.50000000 0.50000000 0.16286800 1.0 B B15 1 0.50000000 0.00000000 0.66286800 1.0