data_[Rb4Sc4I16]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0212]
_cell_length_b [17.2114]
_cell_length_c [7.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbScI4]
_chemical_formula_sum '[Rb4 Sc4 I16]'
_cell_volume [1371.9496]
_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
[
  Rb  Rb0  4  0.0000  0.2520  0.7500  1.0
  Sc  Sc1  4  0.0000  0.4328  0.2500  1.0
  I  I2  8  0.1516  0.4437  0.6397  1.0
  I  I3  8  0.1747  0.3189  0.2079  1.0
]