data_Hf2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   145.14
_cell_angle_beta   140.57
_cell_angle_gamma   53.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf2 Ni1 B1'
_cell_volume   61.01
_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  0.66  0.0  0.02  1.0
  Hf  Hf2  1  0.0  0.0  0.56  1.0
  Ni  Ni3  1  0.0  0.87  0.5  1.0
  B  B0  1  0.0  0.0  0.8  1.0

data_Hf2NiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.73
_cell_length_c   5.53
_cell_angle_alpha   109.72
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiB
_chemical_formula_sum   'Hf2 Ni1 B1'
_cell_volume   61.01
_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  0.02  0.36  1.0
  Hf  Hf1  1  0.0  0.56  0.56  1.0
  Ni  Ni2  1  0.13  0.63  0.63  1.0
  B  B3  1  0.0  0.8  0.8  1.0

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