data_[Hf6Ni51]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1082]
_cell_length_b [8.1082]
_cell_length_c [11.9309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf2Ni17]
_chemical_formula_sum '[Hf6 Ni51]'
_cell_volume [679.2823]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3353  1.0
  Ni  Ni1  18  0.0000  0.3045  0.0000  1.0
  Ni  Ni2  18  0.0052  0.5026  0.1539  1.0
  Ni  Ni3  9  0.0000  0.5000  0.5000  1.0
  Ni  Ni4  6  0.0000  0.0000  0.1017  1.0
]