data_Hf3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3B
_chemical_formula_sum   'Hf12 B4'
_cell_volume   279.78
_cell_formula_units_Z   4
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  Hf4  1  0.54  0.53  0.75  1.0
  Hf  Hf5  1  0.54  0.53  0.0  1.0
  Hf  Hf6  1  0.46  0.53  0.75  1.0
  Hf  Hf7  1  0.92  0.0  0.75  1.0
  Hf  Hf8  1  0.92  0.0  0.0  1.0
  Hf  Hf9  1  0.46  0.53  0.0  1.0
  Hf  Hf10  1  0.52  0.24  0.12  1.0
  Hf  Hf11  1  0.4  0.81  0.37  1.0
  Hf  Hf12  1  0.48  0.24  0.12  1.0
  Hf  Hf13  1  0.0  0.62  0.12  1.0
  Hf  Hf14  1  0.92  0.44  0.37  1.0
  Hf  Hf15  1  0.43  0.81  0.37  1.0
  B  B0  1  0.0  0.0  0.75  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.92  0.68  0.12  1.0
  B  B3  1  0.0  0.37  0.37  1.0

data_Hf3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3B
_chemical_formula_sum   'Hf12 B4'
_cell_volume   279.78
_cell_formula_units_Z   4
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  0.12  1.0
  Hf  Hf1  1  0.4  0.81  0.37  1.0
  Hf  Hf2  1  0.43  0.81  0.37  1.0
  Hf  Hf3  1  0.46  0.53  0.0  1.0
  Hf  Hf4  1  0.46  0.53  0.75  1.0
  Hf  Hf5  1  0.48  0.24  0.12  1.0
  Hf  Hf6  1  0.52  0.24  0.12  1.0
  Hf  Hf7  1  0.54  0.53  0.0  1.0
  Hf  Hf8  1  0.54  0.53  0.75  1.0
  Hf  Hf9  1  0.92  0.0  0.0  1.0
  Hf  Hf10  1  0.92  0.0  0.75  1.0
  Hf  Hf11  1  0.92  0.44  0.37  1.0
  B  B12  1  0.0  0.0  0.0  1.0
  B  B13  1  0.0  0.0  0.75  1.0
  B  B14  1  0.0  0.37  0.37  1.0
  B  B15  1  0.92  0.68  0.12  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf B B B B
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf B B B B 0 2 o o o 1 5 o o o 3 12 + o o 4 13 + o o 6 8 o o o 7 11 o o o 9 14 - o o 10 15 + o o 