data_HfNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb3
_chemical_formula_sum   'Hf2 Nb6'
_cell_volume   155.5
_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  0.94  0.7  0.88  1.0
  Hf  Hf1  1  0.0  0.4  0.29  1.0
  Nb  Nb2  1  0.0  0.64  0.88  1.0
  Nb  Nb3  1  0.94  0.46  0.29  1.0
  Nb  Nb4  1  0.52  0.28  0.88  1.0
  Nb  Nb5  1  0.42  0.82  0.29  1.0
  Nb  Nb6  1  0.48  0.28  0.88  1.0
  Nb  Nb7  1  0.47  0.82  0.29  1.0

data_HfNb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.18
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfNb3
_chemical_formula_sum   'Hf2 Nb6'
_cell_volume   155.5
_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  0.21  0.53  0.35  1.0
  Nb  Nb1  2  0.21  0.47  0.41  1.0
  Nb  Nb2  2  0.21  0.95  0.77  1.0
  Nb  Nb3  2  0.21  0.99  0.77  1.0

Hf Hf Nb Nb Nb Nb Nb Nb