data_[Hf9Ni21B6]
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 [R-3m]
_cell_length_a [4.8710]
_cell_length_b [4.8710]
_cell_length_c [21.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf3Ni7B2]
_chemical_formula_sum '[Hf9 Ni21 B6]'
_cell_volume [438.2882]
_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  0.3571  1
  Hf  Hf1  3  -0.0000  -0.0000  0.5000  1
  Ni  Ni2  18  0.0007  0.5004  0.4274  1
  Ni  Ni3  3  0.0000  0.0000  0.0000  1
  B  B4  6  0.0000  0.0000  0.1659  1
]