data_[Ca12Pu6N18]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.8625]
_cell_length_b [5.8625]
_cell_length_c [17.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca2PuN3]
_chemical_formula_sum '[Ca12 Pu6 N18]'
_cell_volume [522.4839]
_cell_formula_units_Z [6]
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  12  0.0000  0.0000  0.1724  1
  Pu  Pu1  6  0.0000  0.0000  0.0000  1
  N  N2  18  0.0000  0.3777  0.7500  1
]