data_[Zn2Ni2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [2.7000]
_cell_length_b [2.7000]
_cell_length_c [10.7390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ZnNiIr]
_chemical_formula_sum '[Zn2 Ni2 Ir2]'
_cell_volume [78.2878]
_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  2  0.0000  0.0000  0.3276  1.0
  Ni  Ni1  2  0.0000  0.0000  0.6662  1.0
  Ir  Ir2  2  0.0000  0.0000  0.0062  1.0
]