data_[Tl4In4I20]
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 [C2/c]
_cell_length_a [12.2143]
_cell_length_b [11.7394]
_cell_length_c [11.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlInI5]
_chemical_formula_sum '[Tl4 In4 I20]'
_cell_volume [1477.3080]
_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  4  0.0000  0.0000  0.0000  1
  In  In1  4  0.0000  0.4035  0.7500  1
  I  I2  8  0.0138  0.2813  0.9595  1
  I  I3  8  0.1972  0.4443  0.3407  1
  I  I4  4  0.0000  0.0650  0.2500  1
]