data_[Ti16Al8]
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 [4.8991]
_cell_length_b [9.4681]
_cell_length_c [8.7464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti2Al]
_chemical_formula_sum '[Ti16 Al8]'
_cell_volume [405.7008]
_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
[
  Ti  Ti0  8  0.0000  0.3379  0.0637  1
  Ti  Ti1  8  0.2379  0.4097  0.7500  1
  Al  Al2  4  0.0000  0.0000  0.0000  1
  Al  Al3  4  0.0000  0.1623  0.7500  1
]