data_[Rb3Th3Hg6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2791]
_cell_length_b [8.2791]
_cell_length_c [26.4572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [RbTh(HgI3)2]
_chemical_formula_sum '[Rb3 Th3 Hg6 I18]'
_cell_volume [1570.5118]
_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
[
  Rb  Rb0  3  0.0000  0.0000  0.4869  1
  Th  Th1  3  0.0000  0.0000  0.9823  1
  Hg  Hg2  3  0.0000  0.0000  0.3100  1
  Hg  Hg3  3  0.0000  0.0000  0.8000  1
  I  I4  9  0.0046  0.3075  0.9145  1
  I  I5  9  0.0159  0.6352  0.7163  1
]