data_[Ba2B2Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [6.1415]
_cell_length_b [6.1415]
_cell_length_c [7.4541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaBAu4]
_chemical_formula_sum '[Ba2 B2 Au8]'
_cell_volume [243.4850]
_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  1  0.0000  0.0000  0.0000  1
  Ba  Ba1  1  0.0000  0.0000  0.5000  1
  B  B2  2  0.3333  0.6667  0.0000  1
  Au  Au3  6  0.0000  0.5000  0.1965  1
  Au  Au4  2  0.3333  0.6667  0.5000  1
]