data_[Ti4Ni20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6663]
_cell_length_b [8.1643]
_cell_length_c [7.4674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiNi5]
_chemical_formula_sum '[Ti4 Ni20]'
_cell_volume [284.4860]
_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  0.1792  0.7500  1
  Ni  Ni1  8  0.0000  0.3362  0.0649  1
  Ni  Ni2  8  0.2440  0.5833  0.2500  1
  Ni  Ni3  4  0.0000  0.0000  0.0000  1
]