data_[Pu3Zr6S3]
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 [R3m]
_cell_length_a [3.3957]
_cell_length_b [3.3957]
_cell_length_c [26.1879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PuZr2S]
_chemical_formula_sum '[Pu3 Zr6 S3]'
_cell_volume [261.5122]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5005  1
  Zr  Zr1  3  0.0000  0.0000  0.7336  1
  Zr  Zr2  3  0.0000  0.0000  0.9332  1
  S  S3  3  0.0000  0.0000  0.3327  1
]