data_[Na3Tl9In12I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.9216]
_cell_length_b [9.9216]
_cell_length_c [24.2787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTl3(InI2)4]
_chemical_formula_sum '[Na3 Tl9 In12 I24]'
_cell_volume [2069.7775]
_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  0.5000  1.0
  Tl  Tl1  9  0.0000  0.5000  0.5000  1.0
  In  In2  9  0.0000  0.5000  0.0000  1.0
  In  In3  3  0.0000  0.0000  0.0000  1.0
  I  I4  18  0.0121  0.5060  0.2481  1.0
  I  I5  6  0.0000  0.0000  0.2512  1.0
]