data_[Li1Pu3N4]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7855]
_cell_length_b [4.7855]
_cell_length_c [4.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LiPu3N4]
_chemical_formula_sum '[Li1 Pu3 N4]'
_cell_volume [109.5921]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Pu  Pu1  3  0.0000  0.5000  0.5000  1
  N  N2  3  0.0000  0.0000  0.5000  1
  N  N3  1  0.5000  0.5000  0.5000  1
]