data_[Nb16V8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3840]
_cell_length_b [5.3840]
_cell_length_c [17.1474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nb2V]
_chemical_formula_sum '[Nb16 V8]'
_cell_volume [430.4745]
_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
[
  Nb  Nb0  6  0.0000  0.5000  0.0000  1
  Nb  Nb1  6  0.1616  0.3232  0.2500  1
  Nb  Nb2  4  0.3333  0.6667  0.1246  1
  V  V3  4  0.0000  0.0000  0.0957  1
  V  V4  4  0.3333  0.6667  0.6579  1
]