data_[K3Nd3Tl6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [8.2227]
_cell_length_b [8.2227]
_cell_length_c [21.2458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KNd(TlBr3)2]
_chemical_formula_sum '[K3 Nd3 Tl6 Br18]'
_cell_volume [1244.0458]
_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
[
  K  K0  3  0.0000  0.0000  0.1856  1.0
  Nd  Nd1  3  0.0000  0.0000  0.6779  1.0
  Tl  Tl2  3  0.0000  0.0000  0.4738  1.0
  Tl  Tl3  3  0.0000  0.0000  0.9804  1.0
  Br  Br4  9  0.0118  0.3952  0.4166  1.0
  Br  Br5  9  0.0670  0.6856  0.2577  1.0
]