data_[Na18Tl36In3]
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 [11.9168]
_cell_length_b [11.9168]
_cell_length_c [13.8818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na6Tl12In]
_chemical_formula_sum '[Na18 Tl36 In3]'
_cell_volume [1707.2303]
_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  0.0249  0.4314  0.7096  1.0
  Tl  Tl1  18  0.0377  0.1853  0.8135  1.0
  Tl  Tl2  18  0.0596  0.8592  0.4074  1.0
  In  In3  3  0.0000  0.0000  0.0000  1.0
]