data_[Ti20Zn4Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.9627]
_cell_length_b [8.1590]
_cell_length_c [5.3717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti5ZnNi3]
_chemical_formula_sum '[Ti20 Zn4 Ni12]'
_cell_volume [524.2951]
_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  0.1487  0.5000  0.0000  1.0
  Ti  Ti1  8  0.1731  0.1773  0.2500  1.0
  Ti  Ti2  4  0.0000  0.2920  0.7500  1.0
  Zn  Zn3  4  0.0000  0.0000  0.0000  1.0
  Ni  Ni4  8  0.1724  0.1344  0.7500  1.0
  Ni  Ni5  4  0.0000  0.3460  0.2500  1.0
]