data_[Hf2Ni6B6]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4184]
_cell_length_b [7.4184]
_cell_length_c [3.0857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Hf(NiB)3]
_chemical_formula_sum '[Hf2 Ni6 B6]'
_cell_volume [147.0609]
_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  2  0.3333  0.6667  0.7500  1
  Ni  Ni1  6  0.0821  0.3223  0.2500  1
  B  B2  6  0.0399  0.5835  0.2500  1
]