data_[Ca3Pu1Sn12]
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 [P4/mmm]
_cell_length_a [4.7210]
_cell_length_b [4.7210]
_cell_length_c [19.0535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca3PuSn12]
_chemical_formula_sum '[Ca3 Pu1 Sn12]'
_cell_volume [424.6656]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.2458  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Pu  Pu2  1  0.0000  0.0000  0.0000  1
  Sn  Sn3  4  0.0000  0.5000  0.1220  1
  Sn  Sn4  4  0.0000  0.5000  0.3737  1
  Sn  Sn5  2  0.5000  0.5000  0.2475  1
  Sn  Sn6  1  0.5000  0.5000  0.0000  1
  Sn  Sn7  1  0.5000  0.5000  0.5000  1
]