data_[Ba2Pu2Zn2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pu  1.2800  1.7500  0.9675
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5080]
_cell_length_b [6.4664]
_cell_length_c [8.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaPuZnS4]
_chemical_formula_sum '[Ba2 Pu2 Zn2 S8]'
_cell_volume [342.9478]
_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
[
  Ba  Ba0  2  0.2519  0.2500  0.0581  1
  Pu  Pu1  2  0.2275  0.2500  0.5552  1
  Zn  Zn2  2  0.2344  0.7500  0.3261  1
  S  S3  4  0.0211  0.5137  0.7135  1
  S  S4  2  0.4304  0.7500  0.1466  1
  S  S5  2  0.4618  0.7500  0.5893  1
]