data_[Li4Pu4Bi8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pu  1.2800  1.7500  0.9675
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0255]
_cell_length_b [17.6976]
_cell_length_c [13.0438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPuBi2S5]
_chemical_formula_sum '[Li4 Pu4 Bi8 S20]'
_cell_volume [929.2558]
_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
[
  Li  Li0  4  0.0000  0.4462  0.4220  1
  Pu  Pu1  4  0.0000  0.2103  0.0493  1
  Bi  Bi2  4  0.0000  0.0544  0.6454  1
  Bi  Bi3  4  0.0000  0.1615  0.3404  1
  S  S4  4  0.0000  0.0557  0.0195  1
  S  S5  4  0.0000  0.2861  0.6933  1
  S  S6  4  0.0000  0.2995  0.4062  1
  S  S7  4  0.0000  0.3636  0.9919  1
  S  S8  4  0.0000  0.4973  0.7559  1
]