data_[K6Pu6Hg2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [C2/m]
_cell_length_a [14.2204]
_cell_length_b [7.9809]
_cell_length_c [8.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Pu3HgS8]
_chemical_formula_sum '[K6 Pu6 Hg2 S16]'
_cell_volume [838.2120]
_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
[
  K  K0  4  0.2500  0.2500  0.0000  1
  K  K1  2  0.0000  0.0000  0.0000  1
  Pu  Pu2  4  0.2500  0.2500  0.5000  1
  Pu  Pu3  2  0.0000  0.5000  0.5000  1
  Hg  Hg4  2  0.0000  0.0000  0.5000  1
  S  S5  8  0.0196  0.2503  0.3054  1
  S  S6  4  0.2334  0.5000  0.7007  1
  S  S7  4  0.2439  0.5000  0.2929  1
]