data_[Ba1Tl1V1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.9254]
_cell_length_b [5.9254]
_cell_length_c [4.7023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaTlVF6]
_chemical_formula_sum '[Ba1 Tl1 V1 F6]'
_cell_volume [142.9800]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.8467  1.0
  Tl  Tl1  1  0.6667  0.3333  0.2870  1.0
  V  V2  1  0.3333  0.6667  0.5406  1.0
  F  F3  3  0.0165  0.5083  0.7813  1.0
  F  F4  3  0.1651  0.3302  0.3285  1.0
]