data_[Ti4Al8Ni4]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9947]
_cell_length_b [9.3209]
_cell_length_c [6.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiAl2Ni]
_chemical_formula_sum '[Ti4 Al8 Ni4]'
_cell_volume [233.6609]
_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  4  0.0000  0.4327  0.7500  1.0
  Al  Al1  8  0.0000  0.1397  0.5442  1.0
  Ni  Ni2  4  0.0000  0.2997  0.2500  1.0
]