data_[Cs8Sc8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6355]
_cell_length_b [11.3672]
_cell_length_c [10.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [CsScSe2]
_chemical_formula_sum '[Cs8 Sc8 Se16]'
_cell_volume [1257.3397]
_cell_formula_units_Z [8]
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
[
  Cs  Cs0  8  0.0000  0.0000  0.4151  1.0
  Sc  Sc1  8  0.0000  0.0000  0.9433  1.0
  Se  Se2  16  0.0579  0.3045  0.3293  1.0
]