data_Hf3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.18
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3B
_chemical_formula_sum   'Hf3 B1'
_cell_volume   71.31
_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  Hf1  1  0.54  0.59  0.86  1.0
  Hf  Hf2  1  0.0  0.0  0.64  1.0
  Hf  Hf3  1  0.54  0.59  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hf3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.18
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3B
_chemical_formula_sum   'Hf3 B1'
_cell_volume   71.31
_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  0.0  0.64  1.0
  Hf  Hf1  1  0.54  0.59  0.42  1.0
  Hf  Hf2  1  0.54  0.59  0.86  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Hf Hf Hf B
Hf Hf Hf B 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 1 o + o 0 1 + o o 0 1 + + o 0 1 o o o 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 3 o o + 2 2 + o o 2 2 o + o 