data_[Th6Ru6Pb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ru  2.2000  1.3000  0.6610
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8206]
_cell_length_b [4.8206]
_cell_length_c [22.9129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ThRuPb]
_chemical_formula_sum '[Th6 Ru6 Pb6]'
_cell_volume [461.1270]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.2563  1
  Ru  Ru1  6  0.0000  0.0000  0.1362  1
  Pb  Pb2  3  -0.0000  -0.0000  0.5000  1
  Pb  Pb3  3  0.0000  0.0000  0.0000  1
]