data_[Ca8Pu4P4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pu  1.2800  1.7500  0.9675
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3092]
_cell_length_b [13.6625]
_cell_length_c [11.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2PuPN5]
_chemical_formula_sum '[Ca8 Pu4 P4 N20]'
_cell_volume [500.9482]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.0855  0.6538  1
  Ca  Ca1  4  0.0000  0.1343  0.3413  1
  Pu  Pu2  4  0.0000  0.2052  0.0478  1
  P  P3  4  0.0000  0.4382  0.4092  1
  N  N4  4  0.0000  0.0404  0.9916  1
  N  N5  4  0.0000  0.2872  0.6681  1
  N  N6  4  0.0000  0.3177  0.4110  1
  N  N7  4  0.0000  0.3453  0.0135  1
  N  N8  4  0.0000  0.4979  0.2875  1
]