data_[Cs3Nd3Tl6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3954]
_cell_length_b [8.3954]
_cell_length_c [22.0698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CsNd(TlBr3)2]
_chemical_formula_sum '[Cs3 Nd3 Tl6 Br18]'
_cell_volume [1347.1451]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.8089  1.0
  Nd  Nd1  3  0.0000  0.0000  0.3242  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0103  1.0
  Tl  Tl3  3  0.0000  0.0000  0.5235  1.0
  Br  Br4  9  0.0502  0.3612  0.9215  1.0
  Br  Br5  9  0.0794  0.6953  0.0766  1.0
]