data_[Th3Tl3Hg6I18]
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
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3190]
_cell_length_b [8.3190]
_cell_length_c [24.7473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ThTl(HgI3)2]
_chemical_formula_sum '[Th3 Tl3 Hg6 I18]'
_cell_volume [1483.2194]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6687  1
  Tl  Tl1  3  0.0000  0.0000  0.1774  1
  Hg  Hg2  3  0.0000  0.0000  0.4804  1
  Hg  Hg3  3  0.0000  0.0000  0.9940  1
  I  I4  9  0.0129  0.3940  0.4080  1
  I  I5  9  0.0281  0.6726  0.2641  1
]