data_Hf2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NbFe
_chemical_formula_sum   'Hf2 Nb1 Fe1'
_cell_volume   70.84
_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  0.0  0.32  0.64  1.0
  Hf  Hf2  1  0.32  0.0  0.64  1.0
  Nb  Nb3  1  0.32  0.32  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Hf2NbFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2NbFe
_chemical_formula_sum   'Hf4 Nb2 Fe2'
_cell_volume   141.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.16  0.16  0.64  1.0
  Nb  Nb1  2  0.32  0.0  0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

Hf Hf Nb Fe
Hf Hf Nb Fe 0 3 o o + 0 1 o o o 0 2 o o + 1 3 o o + 1 2 o o + 2 3 o o o 