data_[Hf4Ti6Nb4]
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 [8.8258]
_cell_length_b [4.5424]
_cell_length_c [6.9970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Ti3Nb2]
_chemical_formula_sum '[Hf4 Ti6 Nb4]'
_cell_volume [265.6242]
_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  4  0.1023  0.0000  0.7212  1
  Ti  Ti1  4  0.1264  0.5000  0.4243  1
  Ti  Ti2  2  0.0000  0.5000  0.0000  1
  Nb  Nb3  4  0.1897  0.0000  0.1719  1
]