data_[Ba6Cu3Ge3Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8921]
_cell_length_b [6.8921]
_cell_length_c [18.1775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2CuGeAu6]
_chemical_formula_sum '[Ba6 Cu3 Ge3 Au18]'
_cell_volume [747.7713]
_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  0.2805  1.0
  Cu  Cu1  3  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  3  -0.0000  -0.0000  0.5000  1.0
  Au  Au3  18  0.0510  0.5255  0.7724  1.0
]