data_[Ti2Ni56]
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 [I-43m]
_cell_length_a [8.5998]
_cell_length_b [8.5998]
_cell_length_c [8.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [TiNi28]
_chemical_formula_sum '[Ti2 Ni56]'
_cell_volume [636.0194]
_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  0.0000  1
  Ni  Ni1  24  0.0482  0.3617  0.6383  1
  Ni  Ni2  24  0.0938  0.0938  0.7157  1
  Ni  Ni3  8  0.1757  0.8243  0.8243  1
]