data_[Ti3Tl18Cl36]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2294]
_cell_length_b [12.2294]
_cell_length_c [15.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti(TlCl2)6]
_chemical_formula_sum '[Ti3 Tl18 Cl36]'
_cell_volume [1960.5049]
_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
[
  Ti  Ti0  3  0.0000  0.0000  0.0000  1
  Tl  Tl1  18  0.0425  0.2863  0.6008  1
  Cl  Cl2  18  0.0342  0.2277  0.4004  1
  Cl  Cl3  18  0.0849  0.9028  0.9095  1
]