data_[Ba12Ge12Au8]
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 [Cmcm]
_cell_length_a [4.6608]
_cell_length_b [12.2316]
_cell_length_c [16.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Ge3Au2]
_chemical_formula_sum '[Ba12 Ge12 Au8]'
_cell_volume [962.5341]
_cell_formula_units_Z [4]
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  8  0.0000  0.1507  0.5970  1
  Ba  Ba1  4  0.0000  0.4420  0.7500  1
  Ge  Ge2  8  0.0000  0.4219  0.5470  1
  Ge  Ge3  4  0.0000  0.2650  0.2500  1
  Au  Au4  8  0.0000  0.1386  0.1177  1
]