data_[Li3Ce3Er12S24]
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 [R3m]
_cell_length_a [7.9474]
_cell_length_b [7.9474]
_cell_length_c [19.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCe(ErS2)4]
_chemical_formula_sum '[Li3 Ce3 Er12 S24]'
_cell_volume [1090.5924]
_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  0.6245  1
  Ce  Ce1  3  0.0000  0.0000  0.9966  1
  Er  Er2  9  0.0125  0.5062  0.5014  1
  Er  Er3  3  0.0000  0.0000  0.3732  1
  S  S4  9  0.0150  0.5075  0.7562  1
  S  S5  9  0.1735  0.3470  0.5780  1
  S  S6  3  0.0000  0.0000  0.2413  1
  S  S7  3  0.0000  0.0000  0.7576  1
]