data_[Hf6Al8Ni4]
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 [C2/m]
_cell_length_a [9.5873]
_cell_length_b [4.3235]
_cell_length_c [8.1219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3(Al2Ni)2]
_chemical_formula_sum '[Hf6 Al8 Ni4]'
_cell_volume [296.6065]
_cell_formula_units_Z [2]
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  0.1523  0.5000  0.6784  1.0
  Hf  Hf1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.0899  0.0000  0.4104  1.0
  Al  Al3  4  0.2089  0.5000  0.0557  1.0
  Ni  Ni4  4  0.1121  0.5000  0.2801  1.0
]