data_[Na18Tl3In36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6628]
_cell_length_b [11.6628]
_cell_length_c [13.4182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na6TlIn12]
_chemical_formula_sum '[Na18 Tl3 In36]'
_cell_volume [1580.6183]
_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  18  0.0280  0.5948  0.7139  1
  Tl  Tl1  3  0.0000  0.0000  0.0000  1
  In  In2  18  0.0486  0.8658  0.8057  1
  In  In3  18  0.0589  0.1919  0.4061  1
]