data_[Li3Tl6V3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1151]
_cell_length_b [8.1151]
_cell_length_c [19.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiTl2VI6]
_chemical_formula_sum '[Li3 Tl6 V3 I18]'
_cell_volume [1119.1219]
_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
[
  Li  Li0  3  0.0000  0.0000  0.8150  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0372  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5486  1.0
  V  V3  3  0.0000  0.0000  0.3240  1.0
  I  I4  9  0.0236  0.5894  0.0749  1.0
  I  I5  9  0.1034  0.3495  0.9108  1.0
]