data_[Ti2Nb3Al3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7494]
_cell_length_b [4.2310]
_cell_length_c [8.5263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ti2(NbAl)3]
_chemical_formula_sum '[Ti2 Nb3 Al3]'
_cell_volume [135.2591]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.2531  1
  Nb  Nb1  2  0.5000  0.5000  0.2489  1
  Nb  Nb2  1  0.0000  0.5000  0.0000  1
  Al  Al3  1  0.0000  0.5000  0.5000  1
  Al  Al4  1  0.5000  0.0000  0.0000  1
  Al  Al5  1  0.5000  0.0000  0.5000  1
]