data_[Li36Zn21Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.8559]
_cell_length_b [10.8559]
_cell_length_c [9.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li12Zn7Au]
_chemical_formula_sum '[Li36 Zn21 Au3]'
_cell_volume [971.6284]
_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
[
  Li  Li0  18  0.0000  0.2629  0.5000  1
  Li  Li1  18  0.0839  0.1678  0.2458  1
  Zn  Zn2  18  0.0490  0.5245  0.6237  1
  Zn  Zn3  3  0.0000  0.0000  0.5000  1
  Au  Au4  3  0.0000  0.0000  0.0000  1
]