data_[Ce36Pu6Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pu  1.2800  1.7500  0.9675
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.5209]
_cell_length_b [10.5209]
_cell_length_c [16.6898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce6PuHg3]
_chemical_formula_sum '[Ce36 Pu6 Hg18]'
_cell_volume [1599.8647]
_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
[
  Ce  Ce0  18  0.1093  0.8907  0.4120  1
  Ce  Ce1  18  0.1097  0.2194  0.0855  1
  Pu  Pu2  3  -0.0000  -0.0000  0.5000  1
  Pu  Pu3  3  0.0000  0.0000  0.0000  1
  Hg  Hg4  18  0.1015  0.5507  0.4139  1
]