data_[La8Pu6Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9775]
_cell_length_b [11.9892]
_cell_length_c [8.4429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4Pu3Se8]
_chemical_formula_sum '[La8 Pu6 Se16]'
_cell_volume [863.1267]
_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
[
  La  La0  4  0.2500  0.2500  0.0000  1
  La  La1  2  0.0000  0.0000  0.0000  1
  La  La2  2  0.0000  0.5000  0.5000  1
  Pu  Pu3  4  0.2500  0.2500  0.5000  1
  Pu  Pu4  2  0.0000  0.0000  0.5000  1
  Se  Se5  4  0.0000  0.2455  0.5000  1
  Se  Se6  4  0.0000  0.2530  0.0000  1
  Se  Se7  4  0.2486  0.0000  0.5054  1
  Se  Se8  4  0.2497  0.5000  0.0056  1
]