data_[Na36Tl18In3]
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 [11.7080]
_cell_length_b [11.7080]
_cell_length_c [14.6905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na12Tl6In]
_chemical_formula_sum '[Na36 Tl18 In3]'
_cell_volume [1743.9436]
_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  0.0397  0.1905  0.8155  1.0
  Na  Na1  18  0.0595  0.8387  0.4121  1.0
  Tl  Tl2  18  0.0315  0.4383  0.7105  1.0
  In  In3  3  0.0000  0.0000  0.0000  1.0
]