data_[Ba36Sr3Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [15.8067]
_cell_length_b [15.8067]
_cell_length_c [12.1066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba12SrAu6]
_chemical_formula_sum '[Ba36 Sr3 Au18]'
_cell_volume [2619.6131]
_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  0.0000  0.3744  0.5000  1.0
  Ba  Ba1  18  0.0870  0.1740  0.3570  1.0
  Sr  Sr2  3  0.0000  0.0000  0.0000  1.0
  Au  Au3  18  0.0466  0.5233  0.2727  1.0
]