data_[Pu3Pd3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0577]
_cell_length_b [4.0577]
_cell_length_c [18.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PuPdSe2]
_chemical_formula_sum '[Pu3 Pd3 Se6]'
_cell_volume [266.8817]
_cell_formula_units_Z [3]
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
[
  Pu  Pu0  3  0.0000  0.0000  0.5051  1
  Pd  Pd1  3  0.0000  0.0000  0.3213  1
  Se  Se2  3  0.0000  0.0000  0.7454  1
  Se  Se3  3  0.0000  0.0000  0.9282  1
]