data_[Pu4Tl6Pb2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1711]
_cell_length_b [12.3663]
_cell_length_c [7.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu2Tl3PbS6]
_chemical_formula_sum '[Pu4 Tl6 Pb2 S12]'
_cell_volume [657.7124]
_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  4  0.0000  0.3328  0.0000  1
  Tl  Tl1  4  0.0000  0.1612  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Pb  Pb3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2482  0.1803  0.2037  1
  S  S5  4  0.2052  0.5000  0.1965  1
]