data_[Ce2Pu2S7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-4m2]
_cell_length_a [4.6435]
_cell_length_b [4.6435]
_cell_length_c [12.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce2Pu2S7]
_chemical_formula_sum '[Ce2 Pu2 S7]'
_cell_volume [278.6222]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  2  0.0000  0.5000  0.6257  1
  Pu  Pu1  2  0.0000  0.5000  0.1360  1
  S  S2  2  0.0000  0.0000  0.2336  1
  S  S3  2  0.5000  0.5000  0.2520  1
  S  S4  1  0.0000  0.0000  0.5000  1
  S  S5  1  0.5000  0.5000  0.0000  1
  S  S6  1  0.5000  0.5000  0.5000  1
]