data_[Cs4Li4Tl4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [Cmcm]
_cell_length_a [4.9229]
_cell_length_b [16.6596]
_cell_length_c [13.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsLiTlI3]
_chemical_formula_sum '[Cs4 Li4 Tl4 I12]'
_cell_volume [1122.9666]
_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
[
  Cs  Cs0  4  0.0000  0.2574  0.2500  1.0
  Li  Li1  4  0.0000  0.4605  0.7500  1.0
  Tl  Tl2  4  0.0000  0.0000  0.0000  1.0
  I  I3  8  0.0000  0.3656  0.5844  1.0
  I  I4  4  0.0000  0.0562  0.7500  1.0
]