data_[K36Na18Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.2384]
_cell_length_b [14.2384]
_cell_length_c [18.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K12Na6Tl]
_chemical_formula_sum '[K36 Na18 Tl3]'
_cell_volume [3251.9442]
_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  18  0.0340  0.8483  0.8206  1.0
  K  K1  18  0.0563  0.2146  0.4096  1.0
  Na  Na2  18  0.0592  0.6012  0.6995  1.0
  Tl  Tl3  3  0.0000  0.0000  0.0000  1.0
]