data_[Li40Mg96Al24]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.4879]
_cell_length_b [16.4879]
_cell_length_c [16.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li5(Mg4Al)3]
_chemical_formula_sum '[Li40 Mg96 Al24]'
_cell_volume [4482.2868]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Li  Li1  16  0.0000  0.0000  0.0000  1
  Mg  Mg2  96  0.0080  0.0782  0.6488  1
  Al  Al3  24  0.0000  0.2500  0.1250  1
]