data_[Ba6Ge8Au8]
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 [C2/m]
_cell_length_a [26.4492]
_cell_length_b [4.6515]
_cell_length_c [4.8161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(GeAu)4]
_chemical_formula_sum '[Ba6 Ge8 Au8]'
_cell_volume [582.7711]
_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  0.1496  0.5000  0.1481  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  4  0.0488  0.5000  0.5355  1.0
  Ge  Ge3  4  0.2008  0.0000  0.7302  1.0
  Au  Au4  4  0.0976  0.0000  0.6041  1.0
  Au  Au5  4  0.2490  0.0000  0.2796  1.0
]