data_[Ti4Nb4Zn4]
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 [C2/m]
_cell_length_a [9.2615]
_cell_length_b [3.9995]
_cell_length_c [5.7871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiNbZn]
_chemical_formula_sum '[Ti4 Nb4 Zn4]'
_cell_volume [199.0563]
_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  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti1  2  0.0000  0.5000  0.5000  1.0
  Nb  Nb2  4  0.1632  0.0000  0.8387  1.0
  Zn  Zn3  4  0.1701  0.0000  0.3435  1.0
]