data_[Tl8In8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmce]
_cell_length_a [16.3741]
_cell_length_b [9.1702]
_cell_length_c [9.4665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tl2In2I5]
_chemical_formula_sum '[Tl8 In8 I20]'
_cell_volume [1421.4284]
_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
[
  Tl  Tl0  8  0.0000  0.1463  0.6481  1
  In  In1  8  0.1984  0.0000  0.0000  1
  I  I2  16  0.1449  0.1680  0.3535  1
  I  I3  4  0.0000  0.0000  0.0000  1
]