data_[Ti2Al6]
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 [Imm2]
_cell_length_a [2.8799]
_cell_length_b [9.2412]
_cell_length_c [4.8628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TiAl3]
_chemical_formula_sum '[Ti2 Al6]'
_cell_volume [129.4167]
_cell_formula_units_Z [2]
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  0.9964  1
  Al  Al1  4  0.0000  0.2528  0.6667  1
  Al  Al2  2  0.0000  0.5000  0.0036  1
]