data_[K6Nd3Tl3Br18]
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 [8.1967]
_cell_length_b [8.1967]
_cell_length_c [21.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2NdTlBr6]
_chemical_formula_sum '[K6 Nd3 Tl3 Br18]'
_cell_volume [1248.2517]
_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  0.4722  1.0
  K  K1  3  0.0000  0.0000  0.9820  1.0
  Nd  Nd2  3  0.0000  0.0000  0.6773  1.0
  Tl  Tl3  3  0.0000  0.0000  0.1869  1.0
  Br  Br4  9  0.0134  0.3878  0.4157  1.0
  Br  Br5  9  0.0611  0.6805  0.2580  1.0
]