data_HfNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   3.05
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb
_chemical_formula_sum   'Hf2 Nb2'
_cell_volume   81.5
_cell_formula_units_Z   2
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  0.78  0.52  0.58  1.0
  Hf  Hf1  1  0.26  0.52  0.72  1.0
  Nb  Nb2  1  0.78  0.0  0.84  1.0
  Nb  Nb3  1  0.26  0.0  0.47  1.0

data_HfNb
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.04
_cell_length_b   3.05
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   HfNb
_chemical_formula_sum   'Hf2 Nb2'
_cell_volume   81.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.24  0.52  0.57  1.0
  Nb  Nb1  2  0.24  0.0  0.32  1.0

Hf Hf Nb Nb