data_[Ce8Pu2Se14]
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 [Cm]
_cell_length_a [13.8013]
_cell_length_b [4.1197]
_cell_length_c [12.3727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ce4PuSe7]
_chemical_formula_sum '[Ce8 Pu2 Se14]'
_cell_volume [678.3602]
_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  0.0030  0.0000  0.9981  1
  Ce  Ce1  2  0.1141  0.0000  0.4285  1
  Ce  Ce2  2  0.2000  0.5000  0.8084  1
  Ce  Ce3  2  0.3069  0.0000  0.2006  1
  Pu  Pu4  2  0.3810  0.5000  0.5745  1
  Se  Se5  2  0.0415  0.0000  0.7806  1
  Se  Se6  2  0.1624  0.5000  0.0528  1
  Se  Se7  2  0.2342  0.5000  0.3505  1
  Se  Se8  2  0.2641  0.0000  0.6518  1
  Se  Se9  2  0.3433  0.0000  0.9516  1
  Se  Se10  2  0.4624  0.5000  0.2147  1
  Se  Se11  2  0.4870  0.0000  0.4881  1
]