data_[Tb6Pu2Hg12]
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 [P2_1/m]
_cell_length_a [9.1827]
_cell_length_b [5.1963]
_cell_length_c [11.2608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb3PuHg6]
_chemical_formula_sum '[Tb6 Pu2 Hg12]'
_cell_volume [510.2987]
_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
[
  Tb  Tb0  2  0.2255  0.2500  0.0162  1
  Tb  Tb1  2  0.3544  0.7500  0.7944  1
  Tb  Tb2  2  0.4762  0.2500  0.6192  1
  Pu  Pu3  2  0.0526  0.2500  0.4079  1
  Hg  Hg4  2  0.0657  0.7500  0.8897  1
  Hg  Hg5  2  0.1466  0.7500  0.1907  1
  Hg  Hg6  2  0.1623  0.2500  0.7112  1
  Hg  Hg7  2  0.2613  0.7500  0.5021  1
  Hg  Hg8  2  0.3440  0.2500  0.3088  1
  Hg  Hg9  2  0.4689  0.7500  0.0845  1
]