data_[Li2Tl4I6]
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 [Pnc2]
_cell_length_a [21.5167]
_cell_length_b [4.5794]
_cell_length_c [10.3655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [LiTl2I3]
_chemical_formula_sum '[Li2 Tl4 I6]'
_cell_volume [1021.3360]
_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  0.0000  0.7992  1
  Tl  Tl1  4  0.1514  0.7332  0.0030  1
  I  I2  4  0.1385  0.2297  0.7535  1
  I  I3  2  0.0000  0.0000  0.4846  1
]