data_[Hf2Ti4Nb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6280]
_cell_length_b [5.1548]
_cell_length_c [5.3441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(TiNb3)2]
_chemical_formula_sum '[Hf2 Ti4 Nb12]'
_cell_volume [338.0335]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.1863  0.0000  0.8279  1
  Nb  Nb2  4  0.0000  0.2571  0.5000  1
  Nb  Nb3  4  0.1092  0.5000  0.0577  1
  Nb  Nb4  4  0.2430  0.0000  0.3622  1
]