data_[Li20Mg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.0402]
_cell_length_b [11.0402]
_cell_length_c [5.5280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Li5Mg3]
_chemical_formula_sum '[Li20 Mg12]'
_cell_volume [673.7847]
_cell_formula_units_Z [4]
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  16  0.0712  0.2341  0.0000  1.0
  Li  Li1  4  0.0000  0.5000  0.2500  1.0
  Mg  Mg2  8  0.1771  0.3229  0.5000  1.0
  Mg  Mg3  4  0.0000  0.0000  0.2500  1.0
]