data_[Cs16Sc8B8Se32]
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
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8734]
_cell_length_b [15.0169]
_cell_length_c [25.9808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2ScBSe4]
_chemical_formula_sum '[Cs16 Sc8 B8 Se32]'
_cell_volume [2291.5274]
_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  16  0.0000  0.0000  0.1772  1.0
  Sc  Sc1  8  0.0000  0.0000  0.0000  1.0
  B  B2  8  0.0000  0.0000  0.5000  1.0
  Se  Se3  32  0.0540  0.1655  0.7013  1.0
]