data_[Ta1Nb3V8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0980]
_cell_length_b [5.0980]
_cell_length_c [8.1329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TaNb3V8]
_chemical_formula_sum '[Ta1 Nb3 V8]'
_cell_volume [183.0522]
_cell_formula_units_Z [1]
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
[
  Ta  Ta0  1  0.0000  0.0000  0.4376  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0626  1.0
  Nb  Nb2  1  0.6667  0.3333  0.5609  1.0
  Nb  Nb3  1  0.6667  0.3333  0.9385  1.0
  V  V4  3  0.1638  0.3277  0.7494  1.0
  V  V5  3  0.5027  0.0054  0.2507  1.0
  V  V6  1  0.3333  0.6667  0.0002  1.0
  V  V7  1  0.3333  0.6667  0.5001  1.0
]