data_[Ce1Pu4Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pu  1.2800  1.7500  0.9675
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6174]
_cell_length_b [4.6174]
_cell_length_c [8.9692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CePu4Ru3]
_chemical_formula_sum '[Ce1 Pu4 Ru3]'
_cell_volume [191.2286]
_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
[
  Ce  Ce0  1  0.0000  0.0000  0.5000  1
  Pu  Pu1  4  0.0000  0.5000  0.1906  1
  Ru  Ru2  2  0.5000  0.5000  0.3537  1
  Ru  Ru3  1  0.0000  0.0000  0.0000  1
]