data_[Ti20Ni8]
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 [C2/c]
_cell_length_a [13.5826]
_cell_length_b [5.8159]
_cell_length_c [5.5014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti5Ni2]
_chemical_formula_sum '[Ti20 Ni8]'
_cell_volume [434.1544]
_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  8  0.0883  0.1273  0.5204  1.0
  Ti  Ti1  8  0.2310  0.4377  0.7267  1.0
  Ti  Ti2  4  0.0000  0.4904  0.2500  1.0
  Ni  Ni3  8  0.1172  0.2642  0.0129  1.0
]