data_[Ti12Tl8I36]
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/m]
_cell_length_a [11.6152]
_cell_length_b [18.9163]
_cell_length_c [10.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3Tl2I9]
_chemical_formula_sum '[Ti12 Tl8 I36]'
_cell_volume [2163.8601]
_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  8  0.1306  0.0837  0.6350  1
  Ti  Ti1  4  0.1328  0.0000  0.3659  1
  Tl  Tl2  8  0.1035  0.3347  0.8323  1
  I  I3  8  0.0148  0.1009  0.8123  1
  I  I4  8  0.1949  0.2984  0.1707  1
  I  I5  8  0.2027  0.3955  0.4874  1
  I  I6  4  0.0000  0.2030  0.5000  1
  I  I7  4  0.1892  0.5000  0.1751  1
  I  I8  4  0.2219  0.5000  0.8014  1
]