data_[Ti12Al20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.5510]
_cell_length_b [6.8162]
_cell_length_c [8.8498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti3Al5]
_chemical_formula_sum '[Ti12 Al20]'
_cell_volume [515.8067]
_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
[
  Ti  Ti0  8  0.2116  0.0000  0.0000  1
  Ti  Ti1  4  0.0000  0.3903  0.2500  1
  Al  Al2  8  0.0000  0.3068  0.5417  1
  Al  Al3  8  0.2180  0.2833  0.7500  1
  Al  Al4  4  0.0000  0.0045  0.2500  1
]