data_[Hf96Ta24Nb40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.9864]
_cell_length_b [15.9864]
_cell_length_c [15.9864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Hf12Ta3Nb5]
_chemical_formula_sum '[Hf96 Ta24 Nb40]'
_cell_volume [4085.5997]
_cell_formula_units_Z [8]
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  96  0.0187  0.0816  0.6472  1
  Ta  Ta1  24  0.0000  0.2500  0.1250  1
  Nb  Nb2  24  0.0000  0.2500  0.3750  1
  Nb  Nb3  16  0.0000  0.0000  0.0000  1
]