data_[Ca2Pu4Sn18]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [6.5081]
_cell_length_b [21.8708]
_cell_length_c [4.5960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaPu2Sn9]
_chemical_formula_sum '[Ca2 Pu4 Sn18]'
_cell_volume [654.1805]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.0750  1
  Pu  Pu1  4  0.0000  0.3198  0.0624  1
  Sn  Sn2  8  0.2444  0.4043  0.5750  1
  Sn  Sn3  4  0.0000  0.1674  0.0678  1
  Sn  Sn4  4  0.2500  0.2500  0.5632  1
  Sn  Sn5  2  0.0000  0.0000  0.2405  1
]