data_[Li4Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5914]
_cell_length_b [2.8483]
_cell_length_c [6.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiAl2]
_chemical_formula_sum '[Li4 Al8]'
_cell_volume [198.2118]
_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  2  0.0543  0.0000  0.6074  1.0
  Li  Li1  2  0.2261  0.5000  0.9550  1.0
  Al  Al2  2  0.1659  0.5000  0.3294  1.0
  Al  Al3  2  0.3309  0.0000  0.6647  1.0
  Al  Al4  2  0.3921  0.0000  0.2826  1.0
  Al  Al5  2  0.4973  0.5000  0.9942  1.0
]