data_[Pu4In4Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4366]
_cell_length_b [14.4395]
_cell_length_c [9.5622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PuInHg4]
_chemical_formula_sum '[Pu4 In4 Hg16]'
_cell_volume [612.5741]
_cell_formula_units_Z [4]
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  4  0.0000  0.1731  0.7500  1
  In  In1  4  0.0000  0.1511  0.2500  1
  Hg  Hg2  8  0.0000  0.3346  0.5032  1
  Hg  Hg3  4  0.0000  0.0000  0.0000  1
  Hg  Hg4  4  0.0000  0.4900  0.2500  1
]