data_[Ti8Nb4Al8]
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 [Imma]
_cell_length_a [4.7321]
_cell_length_b [7.2168]
_cell_length_c [10.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ti2NbAl2]
_chemical_formula_sum '[Ti8 Nb4 Al8]'
_cell_volume [369.5234]
_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  0.0000  0.0698  0.3219  1
  Nb  Nb1  4  0.0000  0.2500  0.8118  1
  Al  Al2  4  0.0000  0.2500  0.0896  1
  Al  Al3  4  0.0000  0.2500  0.5454  1
]