data_[Ti2Al4Ni16]
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 [C2/m]
_cell_length_a [6.5342]
_cell_length_b [12.4185]
_cell_length_c [4.3236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(AlNi4)2]
_chemical_formula_sum '[Ti2 Al4 Ni16]'
_cell_volume [267.7147]
_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  0.5000  1
  Al  Al1  4  0.0000  0.3144  0.0000  1
  Ni  Ni2  8  0.2369  0.8671  0.2262  1
  Ni  Ni3  4  0.0000  0.1947  0.5000  1
  Ni  Ni4  4  0.0231  0.5000  0.2693  1
]