data_[Ti16Nb16Ni16]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.7950]
_cell_length_b [8.4696]
_cell_length_c [18.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiNbNi]
_chemical_formula_sum '[Ti16 Nb16 Ni16]'
_cell_volume [740.8902]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.4224  1.0
  Nb  Nb1  16  0.0000  0.1714  0.0000  1.0
  Ni  Ni2  16  0.0000  0.0000  0.1242  1.0
]