data_[Th20Tl8Ru8]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [17.3267]
_cell_length_b [8.6978]
_cell_length_c [6.8761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Th5(TlRu)2]
_chemical_formula_sum '[Th20 Tl8 Ru8]'
_cell_volume [1036.2699]
_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  8  0.0345  0.2213  0.2878  1
  Th  Th1  8  0.1537  0.5942  0.5766  1
  Th  Th2  4  0.2500  0.2124  0.4821  1
  Tl  Tl3  8  0.1034  0.5427  0.0873  1
  Ru  Ru4  4  0.0000  0.0000  0.9997  1
  Ru  Ru5  4  0.2500  0.5014  0.2790  1
]