data_[Li4Ce8Er4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  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 [3.9512]
_cell_length_b [16.4048]
_cell_length_c [11.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCe2ErS5]
_chemical_formula_sum '[Li4 Ce8 Er4 S20]'
_cell_volume [773.7024]
_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  0.4850  0.4788  1.0
  Ce  Ce1  4  0.0000  0.1082  0.6844  1.0
  Ce  Ce2  4  0.0000  0.1255  0.2986  1.0
  Er  Er3  4  0.0000  0.1979  0.0031  1.0
  S  S4  4  0.0000  0.0466  0.0697  1.0
  S  S5  4  0.0000  0.2873  0.6608  1.0
  S  S6  4  0.0000  0.3087  0.3477  1.0
  S  S7  4  0.0000  0.3622  0.9990  1.0
  S  S8  4  0.0000  0.4991  0.7818  1.0
]