data_[Tl4Cd4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5998]
_cell_length_b [11.1289]
_cell_length_c [5.5323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCdI3]
_chemical_formula_sum '[Tl4 Cd4 I12]'
_cell_volume [898.8799]
_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  0.2183  0.5000  0.1712  1.0
  Cd  Cd1  4  0.0000  0.1813  0.0000  1.0
  I  I2  8  0.1336  0.3022  0.7403  1.0
  I  I3  4  0.1073  0.0000  0.2586  1.0
]