data_[Ti20Cu8Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2317]
_cell_length_b [6.2317]
_cell_length_c [12.6622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ti5Cu2Ni]
_chemical_formula_sum '[Ti20 Cu8 Ni4]'
_cell_volume [491.7173]
_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  16  0.1617  0.3383  0.3391  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  Cu  Cu2  8  0.1323  0.3677  0.0000  1
  Ni  Ni3  4  0.0000  0.0000  0.2500  1
]