data_[Ba36H3Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.4468]
_cell_length_b [14.4468]
_cell_length_c [13.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12HAu6]
_chemical_formula_sum '[Ba36 H3 Au18]'
_cell_volume [2480.1270]
_cell_formula_units_Z [3]
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  18  0.0279  0.8144  0.3906  1.0
  Ba  Ba1  18  0.0395  0.8438  0.8815  1.0
  H  H2  3  0.0000  0.0000  0.0000  1.0
  Au  Au3  18  0.0501  0.7770  0.6490  1.0
]