data_[Tl4Pb6I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3615]
_cell_length_b [9.4275]
_cell_length_c [8.1786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Pb3I8]
_chemical_formula_sum '[Tl4 Pb6 I16]'
_cell_volume [1271.8292]
_cell_formula_units_Z [2]
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  4  0.2402  0.5000  0.6632  1.0
  Pb  Pb1  4  0.0000  0.2598  0.0000  1.0
  Pb  Pb2  2  0.0000  0.0000  0.5000  1.0
  I  I3  8  0.1131  0.2399  0.4020  1.0
  I  I4  4  0.1120  0.0000  0.9042  1.0
  I  I5  4  0.1172  0.5000  0.9389  1.0
]