data_[Ce8Sc4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmcm]
_cell_length_a [5.6179]
_cell_length_b [13.8687]
_cell_length_c [13.3913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce2ScSe5]
_chemical_formula_sum '[Ce8 Sc4 Se20]'
_cell_volume [1043.3611]
_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
[
  Ce  Ce0  8  0.0000  0.1451  0.5641  1.0
  Sc  Sc1  4  0.0000  0.1982  0.2500  1.0
  Se  Se2  8  0.0000  0.0503  0.1239  1.0
  Se  Se3  8  0.0000  0.3110  0.0801  1.0
  Se  Se4  4  0.0000  0.2628  0.7500  1.0
]