data_[Nd6Tl12I6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3732]
_cell_length_b [6.3732]
_cell_length_c [30.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdTl2IO6]
_chemical_formula_sum '[Nd6 Tl12 I6 O36]'
_cell_volume [1067.7292]
_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
[
  Nd  Nd0  6  0.0000  0.0000  0.3952  1.0
  Tl  Tl1  6  0.0000  0.0000  0.1277  1.0
  Tl  Tl2  6  0.0000  0.0000  0.2543  1.0
  I  I3  3  -0.0000  -0.0000  0.5000  1.0
  I  I4  3  0.0000  0.0000  0.0000  1.0
  O  O5  18  0.0523  0.5262  0.7029  1.0
  O  O6  18  0.0574  0.5287  0.1280  1.0
]