data_[Li1Tl1In2I8]
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
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.5938]
_cell_length_b [7.5938]
_cell_length_c [10.6304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [LiTl(InI4)2]
_chemical_formula_sum '[Li1 Tl1 In2 I8]'
_cell_volume [530.8835]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  In  In2  2  0.3333  0.6667  0.2527  1.0
  I  I3  6  0.0082  0.3158  0.6748  1.0
  I  I4  2  0.3333  0.6667  0.9936  1.0
]