data_[Rb12Na6Zr6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4256]
_cell_length_b [8.4256]
_cell_length_c [44.5092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2NaZrI6]
_chemical_formula_sum '[Rb12 Na6 Zr6 I36]'
_cell_volume [2736.4181]
_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  6  0.0000  0.0000  0.1344  1.0
  Rb  Rb1  6  0.0000  0.0000  0.3049  1.0
  Na  Na2  6  0.0000  0.0000  0.4164  1.0
  Zr  Zr3  3  -0.0000  -0.0000  0.5000  1.0
  Zr  Zr4  3  0.0000  0.0000  0.0000  1.0
  I  I5  18  0.0016  0.5008  0.1288  1.0
  I  I6  18  0.0073  0.5036  0.7051  1.0
]