data_[Tb3Pu1Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pu  1.2800  1.7500  0.9675
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5901]
_cell_length_b [4.5901]
_cell_length_c [18.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb3PuHg12]
_chemical_formula_sum '[Tb3 Pu1 Hg12]'
_cell_volume [398.6556]
_cell_formula_units_Z [1]
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
[
  Tb  Tb0  2  0.0000  0.0000  0.2520  1
  Tb  Tb1  1  0.0000  0.0000  0.5000  1
  Pu  Pu2  1  0.0000  0.0000  0.0000  1
  Hg  Hg3  4  0.0000  0.5000  0.1280  1
  Hg  Hg4  4  0.0000  0.5000  0.3762  1
  Hg  Hg5  2  0.5000  0.5000  0.2530  1
  Hg  Hg6  1  0.5000  0.5000  0.0000  1
  Hg  Hg7  1  0.5000  0.5000  0.5000  1
]