data_[Ca3Sm6Pu3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Pu  1.2800  1.7500  0.9675
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6200]
_cell_length_b [3.6200]
_cell_length_c [35.6506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaSm2Pu]
_chemical_formula_sum '[Ca3 Sm6 Pu3]'
_cell_volume [404.5919]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5003  1
  Sm  Sm1  3  0.0000  0.0000  0.0775  1
  Sm  Sm2  3  0.0000  0.0000  0.2559  1
  Pu  Pu3  3  0.0000  0.0000  0.6663  1
]