data_Hf2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.47
_cell_angle_alpha   102.16
_cell_angle_beta   102.16
_cell_angle_gamma   59.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlB
_chemical_formula_sum   'Hf2 Al1 B1'
_cell_volume   71.49
_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  Hf2  1  0.92  0.0  0.31  1.0
  Hf  Hf3  1  0.15  0.0  0.94  1.0
  Al  Al0  1  0.03  0.0  0.62  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Hf2AlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.39
_cell_length_c   7.47
_cell_angle_alpha   102.16
_cell_angle_beta   90.0
_cell_angle_gamma   119.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlB
_chemical_formula_sum   'Hf2 Al1 B1'
_cell_volume   71.49
_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  0.08  0.69  1.0
  Hf  Hf1  1  0.0  0.85  0.06  1.0
  Al  Al2  1  0.0  0.97  0.38  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Hf Hf Al B