data_[Ba4Ge4Au16]
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 [5.3225]
_cell_length_b [15.7640]
_cell_length_c [6.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaGeAu4]
_chemical_formula_sum '[Ba4 Ge4 Au16]'
_cell_volume [587.2718]
_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  4  0.0000  0.3993  0.7500  1.0
  Ge  Ge1  4  0.0000  0.1205  0.7500  1.0
  Au  Au2  8  0.0000  0.2164  0.0489  1.0
  Au  Au3  4  0.0000  0.0000  0.0000  1.0
  Au  Au4  4  0.0000  0.3761  0.2500  1.0
]