data_[In6Ge6Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [6.8468]
_cell_length_b [6.8468]
_cell_length_c [16.2153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [InGeAu3]
_chemical_formula_sum '[In6 Ge6 Au18]'
_cell_volume [658.3186]
_cell_formula_units_Z [6]
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
[
  In  In0  6  0.0000  0.0000  0.2484  1.0
  Ge  Ge1  6  0.0000  0.0000  0.0471  1.0
  Au  Au2  18  0.1113  0.4068  0.0777  1.0
]