data_[K6Pu4Ni2S12]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8159]
_cell_length_b [11.8118]
_cell_length_c [7.6688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Pu2NiS6]
_chemical_formula_sum '[K6 Pu4 Ni2 S12]'
_cell_volume [589.7423]
_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  0.0000  0.1659  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Pu  Pu2  4  0.0000  0.3333  0.0000  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2254  0.1609  0.1937  1
  S  S5  4  0.2430  0.5000  0.1928  1
]