# generated using pymatgen data_Mg6FeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20844700 _cell_length_b 9.44880200 _cell_length_c 10.15237500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6FeB _chemical_formula_sum 'Mg12 Fe2 B2' _cell_volume 307.77920182 _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 0.66791900 0.12228400 1.0 Mg Mg1 1 0.00000000 0.33208100 0.12228400 1.0 Mg Mg2 1 0.00000000 0.50000000 0.84621000 1.0 Mg Mg3 1 0.50000000 0.77567600 0.87472200 1.0 Mg Mg4 1 0.50000000 0.22432400 0.87472200 1.0 Mg Mg5 1 0.50000000 0.50000000 0.58135700 1.0 Mg Mg6 1 0.00000000 0.16791900 0.62228400 1.0 Mg Mg7 1 0.00000000 0.83208100 0.62228400 1.0 Mg Mg8 1 0.00000000 0.00000000 0.34621000 1.0 Mg Mg9 1 0.50000000 0.27567600 0.37472200 1.0 Mg Mg10 1 0.50000000 0.72432400 0.37472200 1.0 Mg Mg11 1 0.50000000 0.00000000 0.08135700 1.0 Fe Fe12 1 0.00000000 0.50000000 0.33839700 1.0 Fe Fe13 1 0.00000000 0.00000000 0.83839700 1.0 B B14 1 0.50000000 0.50000000 0.24002400 1.0 B B15 1 0.50000000 0.00000000 0.74002400 1.0