data_[Tl4Zn12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.4613]
_cell_length_b [10.0534]
_cell_length_c [14.6890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl(ZnI3)3]
_chemical_formula_sum '[Tl4 Zn12 I36]'
_cell_volume [2310.5938]
_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
[
  Tl  Tl0  4  0.2539  0.2760  0.5002  1
  Zn  Zn1  4  0.1125  0.0683  0.6706  1
  Zn  Zn2  4  0.3897  0.3804  0.3287  1
  Zn  Zn3  4  0.4832  0.0760  0.2216  1
  I  I4  4  0.0529  0.1390  0.0247  1
  I  I5  4  0.1197  0.4978  0.9346  1
  I  I6  4  0.1448  0.0356  0.3660  1
  I  I7  4  0.2395  0.1863  0.7051  1
  I  I8  4  0.2657  0.5643  0.8324  1
  I  I9  4  0.3574  0.1517  0.2203  1
  I  I10  4  0.4021  0.4226  0.7201  1
  I  I11  4  0.4097  0.1136  0.5601  1
  I  I12  4  0.4864  0.2638  0.0935  1
]