data_[Li4La8Er4S20]
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
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0352]
_cell_length_b [16.5953]
_cell_length_c [12.0066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiLa2ErS5]
_chemical_formula_sum '[Li4 La8 Er4 S20]'
_cell_volume [804.0158]
_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  0.4834  0.4793  1.0
  La  La1  4  0.0000  0.1082  0.6851  1.0
  La  La2  4  0.0000  0.1253  0.2992  1.0
  Er  Er3  4  0.0000  0.1980  0.0034  1.0
  S  S4  4  0.0000  0.0476  0.0666  1.0
  S  S5  4  0.0000  0.2872  0.6582  1.0
  S  S6  4  0.0000  0.3075  0.3505  1.0
  S  S7  4  0.0000  0.3616  0.9993  1.0
  S  S8  4  0.0000  0.4996  0.7823  1.0
]