data_[Pr6Pu2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pu  1.2800  1.7500  0.9675
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4145]
_cell_length_b [5.2773]
_cell_length_c [11.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr3PuHg6]
_chemical_formula_sum '[Pr6 Pu2 Hg12]'
_cell_volume [545.2346]
_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
[
  Pr  Pr0  2  0.2208  0.2500  0.0177  1
  Pr  Pr1  2  0.3529  0.7500  0.7850  1
  Pr  Pr2  2  0.4792  0.2500  0.6222  1
  Pu  Pu3  2  0.0487  0.2500  0.4162  1
  Hg  Hg4  2  0.0593  0.7500  0.8744  1
  Hg  Hg5  2  0.1467  0.2500  0.7119  1
  Hg  Hg6  2  0.1496  0.7500  0.1777  1
  Hg  Hg7  2  0.2518  0.7500  0.4885  1
  Hg  Hg8  2  0.3273  0.2500  0.3127  1
  Hg  Hg9  2  0.4710  0.7500  0.0790  1
]