data_[Ca2Pu6S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.9664]
_cell_length_b [11.2628]
_cell_length_c [3.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaPu3S4]
_chemical_formula_sum '[Ca2 Pu6 S8]'
_cell_volume [357.4171]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1
  Pu  Pu1  4  0.2500  0.2500  0.0000  1
  Pu  Pu2  2  0.0000  0.5000  0.5000  1
  S  S3  4  0.0000  0.2519  0.5000  1
  S  S4  4  0.2472  0.5000  0.0000  1
]