data_[Cs2Pu6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.6005]
_cell_length_b [4.2356]
_cell_length_c [12.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs(PuSe2)3]
_chemical_formula_sum '[Cs2 Pu6 Se12]'
_cell_volume [656.0503]
_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
[
  Cs  Cs0  2  0.3708  0.7500  0.0965  1
  Pu  Pu1  2  0.0325  0.7500  0.1516  1
  Pu  Pu2  2  0.2550  0.7500  0.7064  1
  Pu  Pu3  2  0.3483  0.2500  0.4563  1
  Se  Se4  2  0.0470  0.7500  0.7476  1
  Se  Se5  2  0.1255  0.2500  0.0571  1
  Se  Se6  2  0.1784  0.2500  0.5582  1
  Se  Se7  2  0.2492  0.7500  0.3158  1
  Se  Se8  2  0.3366  0.2500  0.8506  1
  Se  Se9  2  0.4491  0.7500  0.6081  1
]