data_[Ti4Nb4Ni4]
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 [Cm]
_cell_length_a [9.4031]
_cell_length_b [3.4794]
_cell_length_c [5.9882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiNbNi]
_chemical_formula_sum '[Ti4 Nb4 Ni4]'
_cell_volume [183.4136]
_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  2  0.2043  0.5000  0.2697  1
  Ti  Ti1  2  0.4007  0.0000  0.6424  1
  Nb  Nb2  2  0.0548  0.0000  0.4612  1
  Nb  Nb3  2  0.3687  0.0000  0.1040  1
  Ni  Ni4  2  0.0419  0.0000  0.9512  1
  Ni  Ni5  2  0.2208  0.5000  0.7805  1
]