data_[Pr2Pu2Ni2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [P2_1/m]
_cell_length_a [6.5677]
_cell_length_b [5.6761]
_cell_length_c [7.9246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrPuNiS4]
_chemical_formula_sum '[Pr2 Pu2 Ni2 S8]'
_cell_volume [282.5136]
_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
[
  Pr  Pr0  2  0.2678  0.2500  0.0684  1
  Pu  Pu1  2  0.2517  0.2500  0.5595  1
  Ni  Ni2  2  0.2383  0.7500  0.3176  1
  S  S3  4  0.0152  0.5106  0.7469  1
  S  S4  2  0.4226  0.7500  0.5967  1
  S  S5  2  0.4282  0.7500  0.1232  1
]