data_[Cs96Ag24Se40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [21.7801]
_cell_length_b [21.7801]
_cell_length_c [21.7801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cs12Ag3Se5]
_chemical_formula_sum '[Cs96 Ag24 Se40]'
_cell_volume [10331.8704]
_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  96  0.0271  0.0608  0.6478  1
  Ag  Ag1  24  0.0000  0.2500  0.1250  1
  Se  Se2  24  0.0000  0.2500  0.3750  1
  Se  Se3  16  0.0000  0.0000  0.0000  1
]