data_[Ti16Nb4Al4]
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 [Cmcm]
_cell_length_a [5.6059]
_cell_length_b [15.8846]
_cell_length_c [4.5582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4NbAl]
_chemical_formula_sum '[Ti16 Nb4 Al4]'
_cell_volume [405.8917]
_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  0.2492  0.0416  0.7500  1.0
  Ti  Ti1  8  0.2493  0.7929  0.2500  1.0
  Nb  Nb2  4  0.0000  0.1258  0.2500  1.0
  Al  Al3  4  0.0000  0.3777  0.7500  1.0
]