data_[Zn12Cu4Ir2]
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 [Immm]
_cell_length_a [4.4350]
_cell_length_b [7.1709]
_cell_length_c [8.2588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn6Cu2Ir]
_chemical_formula_sum '[Zn12 Cu4 Ir2]'
_cell_volume [262.6520]
_cell_formula_units_Z [2]
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  8  0.0000  0.3169  0.1659  1
  Zn  Zn1  4  0.0000  0.3087  0.5000  1
  Cu  Cu2  4  0.0000  0.0000  0.3296  1
  Ir  Ir3  2  0.0000  0.0000  0.0000  1
]