data_[Ba3Tl6V9F36]
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 [R-3m]
_cell_length_a [7.7743]
_cell_length_b [7.7743]
_cell_length_c [17.8364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaTl2V3F12]
_chemical_formula_sum '[Ba3 Tl6 V9 F36]'
_cell_volume [933.6045]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  6  0.0000  0.0000  0.3750  1.0
  V  V2  9  0.0000  0.5000  0.5000  1.0
  F  F3  18  0.0420  0.5210  0.3897  1.0
  F  F4  18  0.0889  0.5444  0.8143  1.0
]