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 [Cm]
_cell_length_a [9.4182]
_cell_length_b [4.1540]
_cell_length_c [5.6419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiNbZn]
_chemical_formula_sum '[Ti4 Nb4 Zn4]'
_cell_volume [198.2720]
_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  0.1578  0.0000  0.0953  1.0
  Ti  Ti1  2  0.4947  0.0000  0.2450  1.0
  Nb  Nb2  2  0.0008  0.5000  0.7487  1.0
  Nb  Nb3  2  0.3340  0.5000  0.4136  1.0
  Zn  Zn4  2  0.1729  0.0000  0.6008  1.0
  Zn  Zn5  2  0.3279  0.5000  0.9109  1.0
]