data_[Th3In6Hg3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6144]
_cell_length_b [8.6144]
_cell_length_c [24.2101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ThIn2HgI6]
_chemical_formula_sum '[Th3 In6 Hg3 I18]'
_cell_volume [1555.8794]
_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  0.6688  1
  In  In1  3  0.0000  0.0000  0.0136  1
  In  In2  3  0.0000  0.0000  0.4912  1
  Hg  Hg3  3  0.0000  0.0000  0.1687  1
  I  I4  9  0.0214  0.6121  0.2592  1
  I  I5  9  0.0530  0.3580  0.4064  1
]