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 [Pnma]
_cell_length_a [10.4653]
_cell_length_b [4.5052]
_cell_length_c [16.5629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCdI3]
_chemical_formula_sum '[Tl4 Cd4 I12]'
_cell_volume [780.9186]
_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  0.0314  0.7500  0.6750  1.0
  Cd  Cd1  4  0.1673  0.2500  0.9465  1.0
  I  I2  4  0.0199  0.2500  0.1048  1.0
  I  I3  4  0.1645  0.2500  0.5096  1.0
  I  I4  4  0.2170  0.7500  0.2865  1.0
]