data_[Th2Hg1Pb3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4919]
_cell_length_b [4.8321]
_cell_length_c [10.6206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Th2HgPb3]
_chemical_formula_sum '[Th2 Hg1 Pb3]'
_cell_volume [179.2042]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4852  1
  Th  Th1  1  0.0000  0.5000  0.0104  1
  Hg  Hg2  1  0.5000  0.5000  0.3382  1
  Pb  Pb3  1  0.5000  0.0000  0.1726  1
  Pb  Pb4  1  0.5000  0.0000  0.8495  1
  Pb  Pb5  1  0.5000  0.5000  0.6441  1
]