data_[Pu12Te8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4374]
_cell_length_b [12.9294]
_cell_length_c [7.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pu3Te2S]
_chemical_formula_sum '[Pu12 Te8 S4]'
_cell_volume [670.5821]
_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  0.2098  0.5732  0.4913  1
  Pu  Pu1  4  0.2500  0.2500  0.5000  1
  Te  Te2  4  0.0000  0.0802  0.2500  1
  Te  Te3  4  0.0000  0.2371  0.7500  1
  S  S4  4  0.0000  0.4062  0.2500  1
]