data_[Ti20Cu4Ni12]
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 [Cmcm]
_cell_length_a [11.9176]
_cell_length_b [8.1883]
_cell_length_c [5.3216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti5CuNi3]
_chemical_formula_sum '[Ti20 Cu4 Ni12]'
_cell_volume [519.3031]
_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  0.1485  0.5000  0.0000  1
  Ti  Ti1  8  0.1702  0.1779  0.2500  1
  Ti  Ti2  4  0.0000  0.2836  0.7500  1
  Cu  Cu3  4  0.0000  0.0000  0.0000  1
  Ni  Ni4  8  0.1730  0.1294  0.7500  1
  Ni  Ni5  4  0.0000  0.3478  0.2500  1
]