data_[Pu2Hg6Se4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3795]
_cell_length_b [7.6645]
_cell_length_c [6.8801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuHg3(SeCl3)2]
_chemical_formula_sum '[Pu2 Hg6 Se4 Cl12]'
_cell_volume [743.5131]
_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
[
  Pu  Pu0  2  0.0000  0.0000  0.5000  1
  Hg  Hg1  4  0.2500  0.2500  0.0000  1
  Hg  Hg2  2  0.0000  0.5000  0.0000  1
  Se  Se3  4  0.1820  0.5000  0.1495  1
  Cl  Cl4  8  0.1127  0.2435  0.4814  1
  Cl  Cl5  4  0.0883  0.0000  0.9173  1
]