data_[Zr1Ti1Al2Fe2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.3026]
_cell_length_b [4.3026]
_cell_length_c [6.1212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [ZrTiAl2(FeIr)2]
_chemical_formula_sum '[Zr1 Ti1 Al2 Fe2 Ir2]'
_cell_volume [113.3208]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  1  0.5000  0.5000  0.5000  1
  Ti  Ti1  1  0.0000  0.0000  0.0000  1
  Al  Al2  1  0.0000  0.0000  0.5000  1
  Al  Al3  1  0.5000  0.5000  0.0000  1
  Fe  Fe4  2  0.0000  0.5000  0.7614  1
  Ir  Ir5  2  0.0000  0.5000  0.2383  1
]