data_[Ba2Li18Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6413]
_cell_length_b [13.4665]
_cell_length_c [7.2427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(Li3Au)3]
_chemical_formula_sum '[Ba2 Li18 Au6]'
_cell_volume [513.2499]
_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
  Li  Li1  8  0.1204  0.3782  0.2350  1
  Li  Li2  8  0.1475  0.1810  0.3466  1
  Li  Li3  2  0.0000  0.5000  0.5000  1
  Au  Au4  4  0.2500  0.2500  0.0000  1
  Au  Au5  2  0.0000  0.0000  0.5000  1
]