data_[Ba4Li4Tl8I20]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.9289]
_cell_length_b [21.0455]
_cell_length_c [15.2346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaLiTl2I5]
_chemical_formula_sum '[Ba4 Li4 Tl8 I20]'
_cell_volume [1580.2918]
_cell_formula_units_Z [4]
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  0.1956  0.0395  1.0
  Li  Li1  4  0.0000  0.4490  0.4182  1.0
  Tl  Tl2  4  0.0000  0.0938  0.6679  1.0
  Tl  Tl3  4  0.0000  0.1146  0.3432  1.0
  I  I4  4  0.0000  0.0298  0.0068  1.0
  I  I5  4  0.0000  0.2900  0.6962  1.0
  I  I6  4  0.0000  0.3185  0.3816  1.0
  I  I7  4  0.0000  0.3580  0.0108  1.0
  I  I8  4  0.0000  0.4919  0.7598  1.0
]