data_[Ti4Tl4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0260]
_cell_length_b [9.2804]
_cell_length_c [10.9539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiTlI5]
_chemical_formula_sum '[Ti4 Tl4 I20]'
_cell_volume [1221.7112]
_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
[
  Ti  Ti0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.4714  0.2500  1.0
  I  I2  8  0.0879  0.2639  0.9859  1.0
  I  I3  8  0.2074  0.1092  0.6238  1.0
  I  I4  4  0.0000  0.0944  0.2500  1.0
]