data_[Th1Tl1In2I8]
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
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4122]
_cell_length_b [9.9714]
_cell_length_c [7.9012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ThTl(InI4)2]
_chemical_formula_sum '[Th1 Tl1 In2 I8]'
_cell_volume [583.9769]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Tl  Tl1  1  0.0000  0.5000  0.0000  1
  In  In2  2  0.5000  0.2599  0.5000  1
  I  I3  4  0.2427  0.2217  0.8506  1
  I  I4  2  0.2386  0.0000  0.3204  1
  I  I5  2  0.2823  0.5000  0.3516  1
]