data_[Th16Tl4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.6637]
_cell_length_b [21.6543]
_cell_length_c [6.6302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Th4TlHg]
_chemical_formula_sum '[Th16 Tl4 Hg4]'
_cell_volume [813.1581]
_cell_formula_units_Z [4]
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  4  0.0000  0.1267  0.1933  1
  Th  Th1  4  0.0000  0.2884  0.4336  1
  Th  Th2  4  0.0000  0.2890  0.9327  1
  Th  Th3  4  0.0000  0.4339  0.1630  1
  Tl  Tl4  4  0.0000  0.1496  0.6898  1
  Hg  Hg5  4  0.0000  0.4271  0.6542  1
]