data_[Li6Al26]
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 [Amm2]
_cell_length_a [7.7877]
_cell_length_b [8.2555]
_cell_length_c [8.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Li3Al13]
_chemical_formula_sum '[Li6 Al26]'
_cell_volume [527.5539]
_cell_formula_units_Z [2]
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  4  0.2501  0.0000  0.9988  1
  Li  Li1  2  0.0000  0.0000  0.7509  1
  Al  Al2  8  0.2519  0.2491  0.2495  1
  Al  Al3  4  0.0000  0.2468  0.5002  1
  Al  Al4  4  0.2553  0.0000  0.5023  1
  Al  Al5  4  0.5000  0.2477  0.0001  1
  Al  Al6  2  0.0000  0.0000  0.2455  1
  Al  Al7  2  0.5000  0.0000  0.2487  1
  Al  Al8  2  0.5000  0.0000  0.7539  1
]