data_[Na18Tl36Au3]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8180]
_cell_length_b [11.8180]
_cell_length_c [13.7148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na6Tl12Au]
_chemical_formula_sum '[Na18 Tl36 Au3]'
_cell_volume [1658.8562]
_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  0.0330  0.5962  0.7098  1.0
  Tl  Tl1  18  0.0389  0.8560  0.8161  1.0
  Tl  Tl2  18  0.0612  0.2051  0.4081  1.0
  Au  Au3  3  0.0000  0.0000  0.0000  1.0
]