# generated using pymatgen data_Mg6ZrB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70022200 _cell_length_b 6.31962500 _cell_length_c 11.01603700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6ZrB _chemical_formula_sum 'Mg12 Zr2 B2' _cell_volume 327.21640231 _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 0.74408200 0.07766000 1.0 Mg Mg1 1 0.00000000 0.25591800 0.07766000 1.0 Mg Mg2 1 0.00000000 0.00000000 0.33054600 1.0 Mg Mg3 1 0.50000000 0.25445200 0.40815400 1.0 Mg Mg4 1 0.50000000 0.74554800 0.40815400 1.0 Mg Mg5 1 0.50000000 0.00000000 0.16737700 1.0 Mg Mg6 1 0.00000000 0.24408200 0.57766000 1.0 Mg Mg7 1 0.00000000 0.75591800 0.57766000 1.0 Mg Mg8 1 0.00000000 0.50000000 0.83054600 1.0 Mg Mg9 1 0.50000000 0.75445200 0.90815400 1.0 Mg Mg10 1 0.50000000 0.24554800 0.90815400 1.0 Mg Mg11 1 0.50000000 0.50000000 0.66737700 1.0 Zr Zr12 1 0.00000000 0.50000000 0.31228600 1.0 Zr Zr13 1 0.00000000 0.00000000 0.81228600 1.0 B B14 1 0.50000000 0.50000000 0.21816300 1.0 B B15 1 0.50000000 0.00000000 0.71816300 1.0