data_[Tl18Sb3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9483]
_cell_length_b [13.9483]
_cell_length_c [15.9149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6SbI12]
_chemical_formula_sum '[Tl18 Sb3 I36]'
_cell_volume [2681.4944]
_cell_formula_units_Z [3]
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  18  0.0442  0.4304  0.2663  1.0
  Sb  Sb1  3  0.0000  0.0000  0.0000  1.0
  I  I2  18  0.0351  0.2225  0.3883  1.0
  I  I3  18  0.0938  0.8944  0.8901  1.0
]