data_[Li36Zn18Cu3]
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 [9.4605]
_cell_length_b [9.4605]
_cell_length_c [12.0575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li12Zn6Cu]
_chemical_formula_sum '[Li36 Zn18 Cu3]'
_cell_volume [934.5867]
_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  0.0364  0.8477  0.8127  1.0
  Li  Li1  18  0.0625  0.2199  0.4131  1.0
  Zn  Zn2  18  0.0366  0.5922  0.7003  1.0
  Cu  Cu3  3  0.0000  0.0000  0.0000  1.0
]