data_HfNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   6.95
_cell_angle_alpha   109.48
_cell_angle_beta   109.48
_cell_angle_gamma   34.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb2
_chemical_formula_sum   'Hf2 Nb4'
_cell_volume   116.74
_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  0.28  0.0  0.85  1.0
  Hf  Hf1  1  0.99  0.0  0.67  1.0
  Nb  Nb2  1  0.42  0.0  0.01  1.0
  Nb  Nb3  1  0.86  0.0  0.51  1.0
  Nb  Nb4  1  0.59  0.0  0.43  1.0
  Nb  Nb5  1  0.69  0.0  0.09  1.0

data_HfNb2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.35
_cell_length_b   5.61
_cell_length_c   6.95
_cell_angle_alpha   109.48
_cell_angle_beta   90.0
_cell_angle_gamma   107.35
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfNb2
_chemical_formula_sum   'Hf2 Nb4'
_cell_volume   116.74
_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  0.0  0.36  0.91  1.0
  Nb  Nb1  2  0.0  0.05  0.33  1.0
  Nb  Nb2  2  0.0  0.22  0.75  1.0

Hf Hf Nb Nb Nb Nb
Hf Hf Nb Nb Nb Nb 0 2 o o + 1 3 o o o 2 5 o o o 3 4 o o o 