data_[Li4La8Pu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  La  1.1000  1.9500  1.1720
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0680]
_cell_length_b [16.6713]
_cell_length_c [11.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiLa2PuS5]
_chemical_formula_sum '[Li4 La8 Pu4 S20]'
_cell_volume [813.4306]
_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  0.4833  0.4793  1
  La  La1  4  0.0000  0.1093  0.6852  1
  La  La2  4  0.0000  0.1240  0.3007  1
  Pu  Pu3  4  0.0000  0.1989  0.0035  1
  S  S4  4  0.0000  0.0463  0.0670  1
  S  S5  4  0.0000  0.2898  0.6585  1
  S  S6  4  0.0000  0.3074  0.3485  1
  S  S7  4  0.0000  0.3640  0.9999  1
  S  S8  4  0.0000  0.4999  0.2813  1
]