data_[K12Ce3Pu9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2705]
_cell_length_b [8.2705]
_cell_length_c [22.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4CePu3S8]
_chemical_formula_sum '[K12 Ce3 Pu9 S24]'
_cell_volume [1304.2312]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1
  K  K1  3  -0.0000  -0.0000  0.5000  1
  Ce  Ce2  3  -0.0000  -0.0000  0.0000  1
  Pu  Pu3  9  0.0000  0.5000  0.0000  1
  S  S4  18  0.0015  0.5007  0.2660  1
  S  S5  6  0.0000  0.0000  0.2674  1
]