data_[Sr3Pu1C2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pu  1.2800  1.7500  0.9675
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6214]
_cell_length_b [5.6214]
_cell_length_c [6.6030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Pu(CN3)2]
_chemical_formula_sum '[Sr3 Pu1 C2 N6]'
_cell_volume [180.6985]
_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
[
  Sr  Sr0  2  0.3333  0.6667  0.6861  1
  Sr  Sr1  1  0.0000  0.0000  0.0000  1
  Pu  Pu2  1  0.0000  0.0000  0.5000  1
  C  C3  2  0.3333  0.6667  0.2774  1
  N  N4  6  0.1919  0.3838  0.2867  1
]