# generated using pymatgen data_LiZr6Zn22B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61707354 _cell_length_b 8.61707281 _cell_length_c 8.61707330 _cell_angle_alpha 59.99999811 _cell_angle_beta 60.00000094 _cell_angle_gamma 59.99999566 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr6Zn22B _chemical_formula_sum 'Li1 Zr6 Zn22 B1' _cell_volume 452.44347977 _cell_formula_units_Z 1 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 Li Li0 1 0.00000000 0.00000000 0.00000000 1.0 Zr Zr1 1 0.69582673 0.30417327 0.30417327 1.0 Zr Zr2 1 0.30417327 0.69582673 0.69582673 1.0 Zr Zr3 1 0.30417327 0.69582673 0.30417327 1.0 Zr Zr4 1 0.69582673 0.30417327 0.69582673 1.0 Zr Zr5 1 0.30417327 0.30417327 0.69582673 1.0 Zr Zr6 1 0.69582673 0.69582673 0.30417327 1.0 Zn Zn7 1 0.11961428 0.11961428 0.11961428 1.0 Zn Zn8 1 0.88038572 0.88038572 0.88038572 1.0 Zn Zn9 1 0.11961428 0.11961428 0.64115817 1.0 Zn Zn10 1 0.11961428 0.64115817 0.11961428 1.0 Zn Zn11 1 0.88038572 0.88038572 0.35884183 1.0 Zn Zn12 1 0.88038572 0.35884183 0.88038572 1.0 Zn Zn13 1 0.64115817 0.11961428 0.11961428 1.0 Zn Zn14 1 0.35884183 0.88038572 0.88038572 1.0 Zn Zn15 1 0.50000000 0.00000000 0.00000000 1.0 Zn Zn16 1 0.00000000 0.50000000 0.50000000 1.0 Zn Zn17 1 0.00000000 0.50000000 0.00000000 1.0 Zn Zn18 1 0.50000000 0.00000000 0.50000000 1.0 Zn Zn19 1 0.00000000 0.00000000 0.50000000 1.0 Zn Zn20 1 0.50000000 0.50000000 0.00000000 1.0 Zn Zn21 1 0.33054167 0.33054167 0.33054167 1.0 Zn Zn22 1 0.66945833 0.66945833 0.66945833 1.0 Zn Zn23 1 0.33054167 0.33054167 0.00837500 1.0 Zn Zn24 1 0.33054167 0.00837500 0.33054167 1.0 Zn Zn25 1 0.66945833 0.66945833 0.99162500 1.0 Zn Zn26 1 0.66945833 0.99162500 0.66945833 1.0 Zn Zn27 1 0.00837500 0.33054167 0.33054167 1.0 Zn Zn28 1 0.99162500 0.66945833 0.66945833 1.0 B B29 1 0.50000000 0.50000000 0.50000000 1.0