data_[Hf12Ni42]
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 [4.7710]
_cell_length_b [4.7710]
_cell_length_c [35.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf2Ni7]
_chemical_formula_sum '[Hf12 Ni42]'
_cell_volume [697.5572]
_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  6  0.0000  0.0000  0.0486  1.0
  Hf  Hf1  6  0.0000  0.0000  0.1464  1.0
  Ni  Ni2  18  0.0039  0.5019  0.8882  1.0
  Ni  Ni3  9  0.0000  0.5000  0.0000  1.0
  Ni  Ni4  6  0.0000  0.0000  0.2776  1.0
  Ni  Ni5  6  0.0000  0.0000  0.3894  1.0
  Ni  Ni6  3  -0.0000  -0.0000  0.5000  1.0
]