data_[Nb1Tl1V1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.2391]
_cell_length_b [5.2391]
_cell_length_c [5.1613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NbTlVO6]
_chemical_formula_sum '[Nb1 Tl1 V1 O6]'
_cell_volume [122.6864]
_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
[
  Nb  Nb0  1  0.6667  0.3333  0.5421  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0028  1.0
  V  V2  1  0.3333  0.6667  0.4607  1.0
  O  O3  3  0.0115  0.6196  0.2875  1.0
  O  O4  3  0.0161  0.3829  0.7106  1.0
]