data_[Li2Tl6I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.0147]
_cell_length_b [10.5985]
_cell_length_c [7.0019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiTl3I4]
_chemical_formula_sum '[Li2 Tl6 I8]'
_cell_volume [743.1882]
_cell_formula_units_Z [2]
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  2  0.0000  0.7952  0.0052  1.0
  Tl  Tl1  4  0.1981  0.3444  0.9289  1.0
  Tl  Tl2  2  0.0000  0.1009  0.4322  1.0
  I  I3  4  0.2463  0.6735  0.9242  1.0
  I  I4  2  0.0000  0.0584  0.9321  1.0
  I  I5  2  0.0000  0.7738  0.4092  1.0
]