data_[Na9Tl3Hg12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [R32]
_cell_length_a [16.5392]
_cell_length_b [16.5392]
_cell_length_c [12.5607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Na3Tl(HgI3)4]
_chemical_formula_sum '[Na9 Tl3 Hg12 I36]'
_cell_volume [2975.5788]
_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
[
  Na  Na0  9  0.0000  0.5501  0.0000  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  9  0.0000  0.4385  0.5000  1.0
  Hg  Hg3  3  0.0000  0.0000  0.5000  1.0
  I  I4  18  0.0521  0.2105  0.1641  1.0
  I  I5  9  0.0000  0.6068  0.5000  1.0
  I  I6  9  0.0000  0.8336  0.5000  1.0
]