data_[Hf4Zr6Ir4]
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 [C2/m]
_cell_length_a [11.3102]
_cell_length_b [3.3674]
_cell_length_c [8.4334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Zr3Ir2]
_chemical_formula_sum '[Hf4 Zr6 Ir4]'
_cell_volume [294.1617]
_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  4  0.1588  0.0000  0.8249  1.0
  Zr  Zr1  4  0.1124  0.5000  0.4452  1.0
  Zr  Zr2  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir3  4  0.1745  0.0000  0.2330  1.0
]