data_[Li4Al3]
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 [P31m]
_cell_length_a [4.8273]
_cell_length_b [4.8273]
_cell_length_c [19.4464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Li4Al3]
_chemical_formula_sum '[Li4 Al3]'
_cell_volume [392.4464]
_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  3  0.0000  0.3570  0.4158  1
  Li  Li1  1  0.0000  0.0000  0.6445  1
  Al  Al2  2  0.3333  0.6667  0.5468  1
  Al  Al3  1  0.0000  0.0000  0.5145  1
]