data_[Th2Tl2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  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 [16.3287]
_cell_length_b [5.5000]
_cell_length_c [10.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThTlI6]
_chemical_formula_sum '[Th2 Tl2 I12]'
_cell_volume [738.9128]
_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
[
  Th  Th0  2  0.0000  0.5000  0.5000  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.0321  0.5000  0.2275  1
  I  I3  4  0.1168  0.0000  0.5122  1
  I  I4  4  0.2303  0.5000  0.8223  1
]