data_[Zn12Cu4Ir4]
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 [C2/m]
_cell_length_a [12.5820]
_cell_length_b [4.3030]
_cell_length_c [5.2221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn3CuIr]
_chemical_formula_sum '[Zn12 Cu4 Ir4]'
_cell_volume [277.4906]
_cell_formula_units_Z [4]
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  4  0.0026  0.0000  0.7515  1.0
  Zn  Zn1  4  0.1065  0.5000  0.9151  1.0
  Zn  Zn2  4  0.2058  0.0000  0.6393  1.0
  Cu  Cu3  4  0.0962  0.5000  0.4179  1.0
  Ir  Ir4  4  0.1891  0.0000  0.1354  1.0
]