data_[Cs4Tl8In4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [Cmc2_1]
_cell_length_a [5.5016]
_cell_length_b [23.1986]
_cell_length_c [13.9568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CsTl2InI5]
_chemical_formula_sum '[Cs4 Tl8 In4 I20]'
_cell_volume [1781.2831]
_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  0.1959  0.0273  1.0
  Tl  Tl1  4  0.0000  0.1323  0.6797  1.0
  Tl  Tl2  4  0.0000  0.1342  0.3436  1.0
  In  In3  4  0.0000  0.4867  0.4302  1.0
  I  I4  4  0.0000  0.0084  0.0034  1.0
  I  I5  4  0.0000  0.2734  0.7218  1.0
  I  I6  4  0.0000  0.3596  0.0151  1.0
  I  I7  4  0.0000  0.3648  0.3563  1.0
  I  I8  4  0.0000  0.4558  0.7466  1.0
]