data_[Ba2Ge4Au8]
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 [7.3760]
_cell_length_b [6.5728]
_cell_length_c [7.0072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(GeAu2)2]
_chemical_formula_sum '[Ba2 Ge4 Au8]'
_cell_volume [327.3750]
_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  2  0.0000  0.0000  0.0000  1.0
  Ge  Ge1  4  0.0431  0.5000  0.2045  1.0
  Au  Au2  8  0.1650  0.2410  0.6614  1.0
]