data_[Ti4Nb3Al9]
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 [P4/mmm]
_cell_length_a [5.6682]
_cell_length_b [5.6682]
_cell_length_c [8.1845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti4(NbAl3)3]
_chemical_formula_sum '[Ti4 Nb3 Al9]'
_cell_volume [262.9572]
_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  0.5000  0.5000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  1  0.5000  0.5000  0.0000  1.0
  Nb  Nb3  2  0.0000  0.5000  0.0000  1.0
  Nb  Nb4  1  0.0000  0.0000  0.5000  1.0
  Al  Al5  8  0.2495  0.2495  0.2502  1.0
  Al  Al6  1  0.5000  0.5000  0.5000  1.0
]