data_[Li2Er6Pu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Er  1.2400  1.7500  1.0300
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7371]
_cell_length_b [11.6709]
_cell_length_c [6.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiEr3(PuS3)2]
_chemical_formula_sum '[Li2 Er6 Pu4 S12]'
_cell_volume [501.4997]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1
  Er  Er1  4  0.0000  0.1669  0.5000  1
  Er  Er2  2  0.0000  0.5000  0.5000  1
  Pu  Pu3  4  0.0000  0.3334  0.0000  1
  S  S4  8  0.2484  0.1635  0.2544  1
  S  S5  4  0.2423  0.0000  0.7466  1
]