data_[Na3Nd3Tl6Br18]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0237]
_cell_length_b [8.0237]
_cell_length_c [20.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaNd(TlBr3)2]
_chemical_formula_sum '[Na3 Nd3 Tl6 Br18]'
_cell_volume [1125.2986]
_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  0.1836  1
  Nd  Nd1  3  0.0000  0.0000  0.6795  1
  Tl  Tl2  3  0.0000  0.0000  0.4657  1
  Tl  Tl3  3  0.0000  0.0000  0.9702  1
  Br  Br4  9  0.0783  0.3364  0.7560  1
  Br  Br5  9  0.0803  0.7253  0.2569  1
]