data_[Tl18Hg36Pb3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5781]
_cell_length_b [12.5781]
_cell_length_c [12.5236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6Hg12Pb]
_chemical_formula_sum '[Tl18 Hg36 Pb3]'
_cell_volume [1715.9032]
_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
[
  Tl  Tl0  18  0.0086  0.5767  0.7471  1
  Hg  Hg1  18  0.0484  0.8384  0.8388  1
  Hg  Hg2  18  0.0612  0.1740  0.3757  1
  Pb  Pb3  3  0.0000  0.0000  0.0000  1
]