data_[Ce2Pu6Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.8527]
_cell_length_b [8.5231]
_cell_length_c [8.0636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CePu3Si2]
_chemical_formula_sum '[Ce2 Pu6 Si4]'
_cell_volume [264.7855]
_cell_formula_units_Z [2]
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  2  0.5000  0.3768  0.5340  1
  Pu  Pu1  2  0.0000  0.1201  0.4649  1
  Pu  Pu2  2  0.0000  0.2944  0.9106  1
  Pu  Pu3  2  0.5000  0.2036  0.0880  1
  Si  Si4  2  0.0000  0.4101  0.2413  1
  Si  Si5  2  0.5000  0.0818  0.7612  1
]