data_[Hf6Al6Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9898]
_cell_length_b [12.4528]
_cell_length_c [6.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [HfAlNi]
_chemical_formula_sum '[Hf6 Al6 Ni6]'
_cell_volume [304.5288]
_cell_formula_units_Z [6]
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  0.3399  0.3496  1
  Hf  Hf1  2  0.0000  0.0000  0.2538  1
  Al  Al2  4  0.0000  0.3285  0.8254  1
  Al  Al3  2  0.0000  0.0000  0.7870  1
  Ni  Ni4  4  0.0000  0.1583  0.5607  1
  Ni  Ni5  2  0.0000  0.5000  0.0499  1
]