data_[Hf4Zr8Ti4Ir8]
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
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.1219]
_cell_length_b [13.0000]
_cell_length_c [6.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [HfZr2TiIr2]
_chemical_formula_sum '[Hf4 Zr8 Ti4 Ir8]'
_cell_volume [486.1100]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.2500  1.0
  Zr  Zr1  8  0.2295  0.3170  0.5000  1.0
  Ti  Ti2  4  0.0000  0.5000  0.2500  1.0
  Ir  Ir3  8  0.2364  0.3827  0.0000  1.0
]