data_[Ti8Al8Ni8]
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 [Amm2]
_cell_length_a [7.9563]
_cell_length_b [5.0261]
_cell_length_c [8.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiAlNi]
_chemical_formula_sum '[Ti8 Al8 Ni8]'
_cell_volume [337.6942]
_cell_formula_units_Z [8]
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  0.1732  0.0000  0.3360  1.0
  Ti  Ti1  4  0.2938  0.0000  0.6668  1.0
  Al  Al2  4  0.2387  0.0000  0.0089  1.0
  Al  Al3  4  0.5000  0.2439  0.4065  1.0
  Ni  Ni4  4  0.0000  0.2398  0.5858  1.0
  Ni  Ni5  2  0.0000  0.0000  0.8299  1.0
  Ni  Ni6  2  0.5000  0.0000  0.1626  1.0
]