data_[Li36Zn21Cu3]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7866]
_cell_length_b [11.7866]
_cell_length_c [8.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li12Zn7Cu]
_chemical_formula_sum '[Li36 Zn21 Cu3]'
_cell_volume [992.9561]
_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  0.0320  0.7865  0.9289  1.0
  Li  Li1  18  0.0633  0.2573  0.4524  1.0
  Zn  Zn2  18  0.0014  0.8634  0.2427  1.0
  Zn  Zn3  3  0.0000  0.0000  0.5000  1.0
  Cu  Cu4  3  0.0000  0.0000  0.0000  1.0
]