data_[Li3Pu3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0947]
_cell_length_b [4.0947]
_cell_length_c [20.4673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiPuSe2]
_chemical_formula_sum '[Li3 Pu3 Se6]'
_cell_volume [297.1844]
_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
[
  Li  Li0  3  0.0000  0.0000  0.4908  1
  Pu  Pu1  3  0.0000  0.0000  0.6690  1
  Se  Se2  3  0.0000  0.0000  0.0841  1
  Se  Se3  3  0.0000  0.0000  0.2561  1
]