data_[Tl12Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.0617]
_cell_length_b [8.0617]
_cell_length_c [18.3723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl2Cl3]
_chemical_formula_sum '[Tl12 Cl18]'
_cell_volume [1034.0591]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.2791  1.0
  Tl  Tl1  3  -0.0000  0.0000  0.5000  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  18  0.0434  0.2834  0.5840  1.0
]