data_[Hf6Zr2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8756]
_cell_length_b [4.7518]
_cell_length_c [7.4414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf3ZrIr]
_chemical_formula_sum '[Hf6 Zr2 Ir2]'
_cell_volume [204.4844]
_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
[
  Hf  Hf0  2  0.1738  0.2500  0.0567  1.0
  Hf  Hf1  2  0.2618  0.7500  0.7669  1.0
  Hf  Hf2  2  0.3601  0.2500  0.4964  1.0
  Zr  Zr3  2  0.0725  0.7500  0.3386  1.0
  Ir  Ir4  2  0.4542  0.7500  0.1472  1.0
]