data_[Pu6Hg2S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5599]
_cell_length_b [5.3019]
_cell_length_c [13.1582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pu3HgS6]
_chemical_formula_sum '[Pu6 Hg2 S12]'
_cell_volume [582.0880]
_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  0.0960  0.2500  0.9178  1
  Pu  Pu1  2  0.1541  0.2500  0.6055  1
  Pu  Pu2  2  0.3421  0.7500  0.4192  1
  Hg  Hg3  2  0.3393  0.2500  0.1403  1
  S  S4  2  0.0751  0.7500  0.2750  1
  S  S5  2  0.1081  0.7500  0.9585  1
  S  S6  2  0.1346  0.7500  0.5529  1
  S  S7  2  0.3270  0.2500  0.8196  1
  S  S8  2  0.3534  0.2500  0.4541  1
  S  S9  2  0.4794  0.2500  0.7197  1
]