data_HfB5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.22
_cell_angle_alpha   118.57
_cell_angle_beta   118.57
_cell_angle_gamma   41.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB5
_chemical_formula_sum   'Hf1 B5'
_cell_volume   53.74
_cell_formula_units_Z   1
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  Hf5  1  0.15  0.0  0.52  1.0
  B  B0  1  0.62  0.0  0.58  1.0
  B  B1  1  0.27  0.0  0.91  1.0
  B  B2  1  0.53  0.0  0.79  1.0
  B  B3  1  0.09  0.0  0.79  1.0
  B  B4  1  0.18  0.0  0.6  1.0

data_HfB5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.23
_cell_length_c   4.9
_cell_angle_alpha   69.23
_cell_angle_beta   71.97
_cell_angle_gamma   69.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB5
_chemical_formula_sum   'Hf1 B5'
_cell_volume   53.74
_cell_formula_units_Z   1
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  1  0.0  0.62  0.52  1.0
  B  B1  1  0.0  0.05  0.58  1.0
  B  B2  1  0.0  0.31  0.79  1.0
  B  B3  1  0.0  0.35  0.91  1.0
  B  B4  1  0.0  0.58  0.6  1.0
  B  B5  1  0.0  0.74  0.79  1.0

Hf B B B B B