data_[Cs18Tl3Hg36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.6461]
_cell_length_b [14.6461]
_cell_length_c [13.8983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs6TlHg12]
_chemical_formula_sum '[Cs18 Tl3 Hg36]'
_cell_volume [2581.8775]
_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
[
  Cs  Cs0  18  0.0066  0.8107  0.2514  1
  Tl  Tl1  3  0.0000  0.0000  0.0000  1
  Hg  Hg2  18  0.0465  0.8213  0.5246  1
  Hg  Hg3  18  0.0597  0.2442  0.0143  1
]