data_[Li4Ce8Zr4S20]
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
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8793]
_cell_length_b [16.2625]
_cell_length_c [11.7258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCe2ZrS5]
_chemical_formula_sum '[Li4 Ce8 Zr4 S20]'
_cell_volume [739.7536]
_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  0.4595  0.4600  1.0
  Ce  Ce1  4  0.0000  0.1080  0.6886  1.0
  Ce  Ce2  4  0.0000  0.1315  0.3031  1.0
  Zr  Zr3  4  0.0000  0.1990  0.0115  1.0
  S  S4  4  0.0000  0.0519  0.0627  1.0
  S  S5  4  0.0000  0.2849  0.6634  1.0
  S  S6  4  0.0000  0.3122  0.3587  1.0
  S  S7  4  0.0000  0.3598  0.0011  1.0
  S  S8  4  0.0000  0.4946  0.7749  1.0
]