data_[Na3Ce3Sc12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [R3m]
_cell_length_a [7.6878]
_cell_length_b [7.6878]
_cell_length_c [19.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaCe(ScS2)4]
_chemical_formula_sum '[Na3 Ce3 Sc12 S24]'
_cell_volume [1008.2079]
_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
[
  Na  Na0  3  0.0000  0.0000  0.6305  1
  Ce  Ce1  3  0.0000  0.0000  0.9973  1
  Sc  Sc2  9  0.0136  0.5068  0.5015  1
  Sc  Sc3  3  0.0000  0.0000  0.3723  1
  S  S4  9  0.0066  0.5033  0.7574  1
  S  S5  9  0.1784  0.3569  0.5722  1
  S  S6  3  0.0000  0.0000  0.2421  1
  S  S7  3  0.0000  0.0000  0.7643  1
]