data_[Ti20Nb8Sb4]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.0316]
_cell_length_b [7.0316]
_cell_length_c [11.7756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ti5Nb2Sb]
_chemical_formula_sum '[Ti20 Nb8 Sb4]'
_cell_volume [582.2282]
_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  16  0.1461  0.3539  0.3406  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  Nb  Nb2  8  0.1594  0.3406  0.0000  1
  Sb  Sb3  4  0.0000  0.0000  0.2500  1
]