data_[Tb12Pu4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pu  1.2800  1.7500  0.9675
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2632]
_cell_length_b [4.0977]
_cell_length_c [10.7357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3PuRu2]
_chemical_formula_sum '[Tb12 Pu4 Ru8]'
_cell_volume [636.1434]
_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
[
  Tb  Tb0  4  0.0529  0.0000  0.2014  1
  Tb  Tb1  4  0.1663  0.5000  0.0245  1
  Tb  Tb2  4  0.2049  0.0000  0.5948  1
  Pu  Pu3  4  0.0553  0.5000  0.6539  1
  Ru  Ru4  4  0.1179  0.5000  0.3961  1
  Ru  Ru5  4  0.1350  0.0000  0.8243  1
]