data_[Ba6Tl3Ga9Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0822]
_cell_length_b [7.0822]
_cell_length_c [29.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Tl(GaAu4)3]
_chemical_formula_sum '[Ba6 Tl3 Ga9 Au36]'
_cell_volume [1291.5404]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.3523  1
  Tl  Tl1  3  0.0000  0.0000  0.0000  1
  Ga  Ga2  9  0.0000  0.5000  0.5000  1
  Au  Au3  18  0.0344  0.5172  0.5950  1
  Au  Au4  18  0.0667  0.5333  0.1230  1
]