data_[Na6Nd3Tl3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2273]
_cell_length_b [8.2273]
_cell_length_c [22.6009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2NdTlI6]
_chemical_formula_sum '[Na6 Nd3 Tl3 I18]'
_cell_volume [1324.8534]
_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  0.4853  1.0
  Na  Na1  3  0.0000  0.0000  0.9964  1.0
  Nd  Nd2  3  0.0000  0.0000  0.6741  1.0
  Tl  Tl3  3  0.0000  0.0000  0.1864  1.0
  I  I4  9  0.0028  0.3461  0.4133  1.0
  I  I5  9  0.0197  0.6309  0.2524  1.0
]