data_[Pu12Pa4S28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.0273]
_cell_length_b [13.0907]
_cell_length_c [9.3616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pu3PaS7]
_chemical_formula_sum '[Pu12 Pa4 S28]'
_cell_volume [1106.2939]
_cell_formula_units_Z [4]
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
[
  Pu  Pu0  8  0.2303  0.2297  0.2500  1
  Pu  Pu1  4  0.0000  0.5000  0.0000  1
  Pa  Pa2  4  0.0000  0.0000  0.0000  1
  S  S3  16  0.2215  0.1283  0.5303  1
  S  S4  4  0.0000  0.0892  0.2500  1
  S  S5  4  0.0000  0.3643  0.2500  1
  S  S6  4  0.0000  0.3721  0.7500  1
]