data_[Pu2Zr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0926]
_cell_length_b [4.7857]
_cell_length_c [8.7606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu(ZrS3)2]
_chemical_formula_sum '[Pu2 Zr4 S12]'
_cell_volume [441.8533]
_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
[
  Pu  Pu0  2  0.0000  0.0000  0.5000  1
  Zr  Zr1  4  0.1778  0.0000  0.1134  1
  S  S2  4  0.0375  0.0000  0.2158  1
  S  S3  4  0.1299  0.5000  0.5488  1
  S  S4  4  0.2491  0.5000  0.1241  1
]