data_[Pu6Sc2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.9076]
_cell_length_b [6.7975]
_cell_length_c [5.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Pu3ScN4]
_chemical_formula_sum '[Pu6 Sc2 N8]'
_cell_volume [224.3591]
_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
[
  Pu  Pu0  2  0.0000  0.3706  0.2500  1
  Pu  Pu1  2  0.5000  0.1229  0.2500  1
  Pu  Pu2  2  0.5000  0.3722  0.7500  1
  Sc  Sc3  2  0.0000  0.1225  0.7500  1
  N  N4  4  0.2389  0.3769  0.9909  1
  N  N5  4  0.2417  0.1154  0.4989  1
]