data_[Ba6Li6Tl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.3372]
_cell_length_b [15.5441]
_cell_length_c [7.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaLiTl]
_chemical_formula_sum '[Ba6 Li6 Tl6]'
_cell_volume [612.6838]
_cell_formula_units_Z [6]
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  4  0.0000  0.3540  0.3738  1.0
  Ba  Ba1  2  0.0000  0.0000  0.2219  1.0
  Li  Li2  4  0.0000  0.1637  0.5643  1.0
  Li  Li3  2  0.0000  0.5000  0.0069  1.0
  Tl  Tl4  4  0.0000  0.3132  0.8735  1.0
  Tl  Tl5  2  0.0000  0.0000  0.7102  1.0
]