data_[Hf16Ni4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0187]
_cell_length_b [12.4204]
_cell_length_c [5.4641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf4NiIr]
_chemical_formula_sum '[Hf16 Ni4 Ir4]'
_cell_volume [470.8984]
_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  8  0.1256  0.1833  0.0971  1
  Hf  Hf1  8  0.2033  0.4330  0.2846  1
  Ni  Ni2  4  0.0000  0.0009  0.2500  1
  Ir  Ir3  4  0.0000  0.3664  0.7500  1
]