data_[Rb18In6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5307]
_cell_length_b [14.5307]
_cell_length_c [17.6679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Rb3InI6]
_chemical_formula_sum '[Rb18 In6 I36]'
_cell_volume [3230.6428]
_cell_formula_units_Z [6]
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  18  0.0547  0.2720  0.7033  1.0
  In  In1  3  0.0000  0.0000  0.0000  1.0
  In  In2  3  0.0000  0.0000  0.5000  1.0
  I  I3  18  0.0116  0.1744  0.9035  1.0
  I  I4  18  0.0374  0.1831  0.4024  1.0
]