# generated using pymatgen data_Mg6CuB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48891700 _cell_length_b 6.40211700 _cell_length_c 10.17651100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CuB _chemical_formula_sum 'Mg12 Cu2 B2' _cell_volume 292.45839243 _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 0.25349300 0.59633400 1.0 Mg Mg1 1 0.50000000 0.74650700 0.59633400 1.0 Mg Mg2 1 0.00000000 0.24242100 0.40690000 1.0 Mg Mg3 1 0.00000000 0.75757900 0.40690000 1.0 Mg Mg4 1 0.00000000 0.00000000 0.67372200 1.0 Mg Mg5 1 0.00000000 0.00000000 0.17319500 1.0 Mg Mg6 1 0.50000000 0.75349300 0.09633400 1.0 Mg Mg7 1 0.50000000 0.24650700 0.09633400 1.0 Mg Mg8 1 0.00000000 0.74242100 0.90690000 1.0 Mg Mg9 1 0.00000000 0.25757900 0.90690000 1.0 Mg Mg10 1 0.00000000 0.50000000 0.17372200 1.0 Mg Mg11 1 0.00000000 0.50000000 0.67319500 1.0 Cu Cu12 1 0.50000000 0.00000000 0.83770900 1.0 Cu Cu13 1 0.50000000 0.50000000 0.33770900 1.0 B B14 1 0.50000000 0.00000000 0.30891200 1.0 B B15 1 0.50000000 0.50000000 0.80891200 1.0