data_[Ti4Nb2Zn4]
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 [P-1]
_cell_length_a [4.9163]
_cell_length_b [5.3328]
_cell_length_c [7.4349]
_cell_angle_alpha [108.0374]
_cell_angle_beta [91.9634]
_cell_angle_gamma [116.2691]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti2NbZn2]
_chemical_formula_sum '[Ti4 Nb2 Zn4]'
_cell_volume [162.8144]
_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  2  0.1358  0.6337  0.3698  1.0
  Ti  Ti1  2  0.4904  0.6173  0.8537  1.0
  Nb  Nb2  2  0.2995  0.0049  0.7581  1.0
  Zn  Zn3  2  0.0717  0.7789  0.0458  1.0
  Zn  Zn4  2  0.2892  0.2201  0.4533  1.0
]