data_[Hf3Si4Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7127]
_cell_length_b [4.1205]
_cell_length_c [12.2117]
_cell_angle_alpha [80.4365]
_cell_angle_beta [81.3366]
_cell_angle_gamma [89.9693]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf3(SiIr)4]
_chemical_formula_sum '[Hf3 Si4 Ir4]'
_cell_volume [182.0604]
_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  0.1531  0.6508  0.7042  1
  Hf  Hf1  1  0.0000  0.0000  0.0000  1
  Si  Si2  2  0.3082  0.8081  0.3823  1
  Si  Si3  2  0.4481  0.4525  0.0970  1
  Ir  Ir4  2  0.2525  0.2527  0.4947  1
  Ir  Ir5  2  0.4130  0.9083  0.1867  1
]