data_[Pm4Pu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.4670]
_cell_length_b [10.4492]
_cell_length_c [8.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [PmPuS3]
_chemical_formula_sum '[Pm4 Pu4 S12]'
_cell_volume [479.8747]
_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
[
  Pm  Pm0  4  0.0000  0.0000  0.5000  1
  Pu  Pu1  4  0.0000  0.2500  0.9466  1
  S  S2  8  0.0000  0.0536  0.1586  1
  S  S3  4  0.0000  0.2500  0.6057  1
]