data_[Hf2Si4Ni1Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.7989]
_cell_length_b [3.7989]
_cell_length_c [10.6065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Hf2Si4NiIr3]
_chemical_formula_sum '[Hf2 Si4 Ni1 Ir3]'
_cell_volume [153.0653]
_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
[
  Hf  Hf0  2  0.0000  0.5000  0.7238  1.0
  Si  Si1  2  0.0000  0.5000  0.3641  1.0
  Si  Si2  1  0.0000  0.0000  0.0000  1.0
  Si  Si3  1  0.5000  0.5000  0.0000  1.0
  Ni  Ni4  1  0.5000  0.5000  0.5000  1.0
  Ir  Ir5  2  0.0000  0.5000  0.1422  1.0
  Ir  Ir6  1  0.0000  0.0000  0.5000  1.0
]