data_[Na3Ce3Sc12Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0627]
_cell_length_b [8.0627]
_cell_length_c [20.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaCe(ScSe2)4]
_chemical_formula_sum '[Na3 Ce3 Sc12 Se24]'
_cell_volume [1163.7323]
_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  0.6314  1.0
  Ce  Ce1  3  0.0000  0.0000  0.9969  1.0
  Sc  Sc2  9  0.0151  0.5075  0.5019  1.0
  Sc  Sc3  3  0.0000  0.0000  0.3718  1.0
  Se  Se4  9  0.0055  0.5027  0.7576  1.0
  Se  Se5  9  0.1765  0.3529  0.5720  1.0
  Se  Se6  3  0.0000  0.0000  0.2416  1.0
  Se  Se7  3  0.0000  0.0000  0.7638  1.0
]