data_[Zn21Cu36Ni3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.9429]
_cell_length_b [9.9429]
_cell_length_c [8.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zn7Cu12Ni]
_chemical_formula_sum '[Zn21 Cu36 Ni3]'
_cell_volume [759.3880]
_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
[
  Zn  Zn0  18  0.0473  0.5237  0.6272  1.0
  Zn  Zn1  3  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  18  0.0000  0.2574  0.5000  1.0
  Cu  Cu3  18  0.0858  0.1716  0.2511  1.0
  Ni  Ni4  3  0.0000  0.0000  0.0000  1.0
]