data_[Rb24Sc40Cl96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.9914]
_cell_length_b [16.9914]
_cell_length_c [16.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Rb3Sc5Cl12]
_chemical_formula_sum '[Rb24 Sc40 Cl96]'
_cell_volume [4905.5736]
_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
[
  Rb  Rb0  24  0.0000  0.2500  0.1250  1
  Sc  Sc1  24  0.0000  0.2500  0.3750  1
  Sc  Sc2  16  0.0000  0.0000  0.0000  1
  Cl  Cl3  96  0.0342  0.0465  0.6434  1
]