data_[K3Nd3Tl6Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8917]
_cell_length_b [7.8917]
_cell_length_c [20.0689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KNd(TlCl3)2]
_chemical_formula_sum '[K3 Nd3 Tl6 Cl18]'
_cell_volume [1082.4280]
_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  0.1872  1.0
  Nd  Nd1  3  0.0000  0.0000  0.6800  1.0
  Tl  Tl2  3  0.0000  0.0000  0.4694  1.0
  Tl  Tl3  3  0.0000  0.0000  0.9749  1.0
  Cl  Cl4  9  0.0094  0.4028  0.4174  1.0
  Cl  Cl5  9  0.0757  0.6930  0.2585  1.0
]