data_[Ce4Pu6Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.0180]
_cell_length_b [14.1348]
_cell_length_c [4.9532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ce2Pu3Se8]
_chemical_formula_sum '[Ce4 Pu6 Se16]'
_cell_volume [701.3894]
_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  4  0.0000  0.2668  0.5000  1
  Pu  Pu1  4  0.2265  0.5000  0.0000  1
  Pu  Pu2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2400  0.1228  0.5000  1
  Se  Se4  4  0.0000  0.1179  0.0000  1
  Se  Se5  4  0.0000  0.3741  0.0000  1
]