data_[Na6Sc3Tl3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0456]
_cell_length_b [8.0456]
_cell_length_c [22.0587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2ScTlI6]
_chemical_formula_sum '[Na6 Sc3 Tl3 I18]'
_cell_volume [1236.6008]
_cell_formula_units_Z [3]
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
[
  Na  Na0  3  0.0000  0.0000  0.0022  1.0
  Na  Na1  3  0.0000  0.0000  0.5173  1.0
  Sc  Sc2  3  0.0000  0.0000  0.3287  1.0
  Tl  Tl3  3  0.0000  0.0000  0.8163  1.0
  I  I4  9  0.0344  0.3615  0.9224  1.0
  I  I5  9  0.0568  0.6905  0.0765  1.0
]