data_[Ba6Ge6Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9932]
_cell_length_b [9.8912]
_cell_length_c [13.7806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Ge3Au8]
_chemical_formula_sum '[Ba6 Ge6 Au16]'
_cell_volume [680.5977]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.2079  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Ge  Ge2  4  0.0000  0.1971  0.0000  1
  Ge  Ge3  2  0.0000  0.5000  0.5000  1
  Au  Au4  8  0.0000  0.2960  0.3697  1
  Au  Au5  8  0.0000  0.3540  0.1540  1
]