data_[Ti18Nb8Zn22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [13.9952]
_cell_length_b [19.0823]
_cell_length_c [2.8607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti9Nb4Zn11]
_chemical_formula_sum '[Ti18 Nb8 Zn22]'
_cell_volume [763.9773]
_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  8  0.1031  0.0982  0.5000  1
  Ti  Ti1  8  0.1179  0.2795  0.5000  1
  Ti  Ti2  2  0.0000  0.5000  0.5000  1
  Nb  Nb3  8  0.1706  0.4244  0.5000  1
  Zn  Zn4  8  0.2240  0.1824  0.0000  1
  Zn  Zn5  4  0.0000  0.1943  0.0000  1
  Zn  Zn6  4  0.0000  0.3751  0.0000  1
  Zn  Zn7  4  0.1944  0.0000  0.0000  1
  Zn  Zn8  2  0.0000  0.0000  0.0000  1
]