data_[Li3Ce6Sc3S18]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.7680]
_cell_length_b [6.7680]
_cell_length_c [18.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiCe2ScS6]
_chemical_formula_sum '[Li3 Ce6 Sc3 S18]'
_cell_volume [717.9378]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3134  1.0
  Ce  Ce1  3  0.0000  0.0000  0.0186  1.0
  Ce  Ce2  3  0.0000  0.0000  0.5140  1.0
  Sc  Sc3  3  0.0000  0.0000  0.8213  1.0
  S  S4  9  0.0098  0.3014  0.9151  1.0
  S  S5  9  0.0102  0.6371  0.0829  1.0
]