data_[Zn36Cu18Ir3]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1233]
_cell_length_b [9.1233]
_cell_length_c [11.1531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zn12Cu6Ir]
_chemical_formula_sum '[Zn36 Cu18 Ir3]'
_cell_volume [803.9551]
_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  0.0282  0.8418  0.8157  1
  Zn  Zn1  18  0.0611  0.2118  0.4118  1
  Cu  Cu2  18  0.0163  0.5851  0.6998  1
  Ir  Ir3  3  0.0000  0.0000  0.0000  1
]