data_HfB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   4.68
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB3
_chemical_formula_sum   'Hf2 B6'
_cell_volume   72.41
_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  Hf6  1  0.69  0.0  0.78  1.0
  Hf  Hf7  1  0.0  0.34  0.8  1.0
  B  B0  1  0.0  0.0  0.83  1.0
  B  B1  1  0.69  0.34  0.75  1.0
  B  B2  1  0.69  0.89  0.06  1.0
  B  B3  1  0.69  0.79  0.06  1.0
  B  B4  1  0.0  0.23  0.52  1.0
  B  B5  1  0.0  0.45  0.52  1.0

data_HfB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.58
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB3
_chemical_formula_sum   'Hf2 B6'
_cell_volume   72.41
_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  1  0.0  0.2  0.66  1.0
  Hf  Hf1  1  0.31  0.22  0.0  1.0
  B  B2  1  0.0  0.17  0.0  1.0
  B  B3  1  0.0  0.48  0.55  1.0
  B  B4  1  0.0  0.48  0.77  1.0
  B  B5  1  0.31  0.25  0.66  1.0
  B  B6  1  0.31  0.94  0.11  1.0
  B  B7  1  0.31  0.94  0.21  1.0

Hf Hf B B B B B B
Hf Hf B B B B B B 0 2 + o o 1 3 - o o 4 5 o o o 6 7 o o o 