data_HfNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.18
_cell_length_b   10.18
_cell_length_c   10.18
_cell_angle_alpha   157.55
_cell_angle_beta   157.55
_cell_angle_gamma   31.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb3
_chemical_formula_sum   'Hf2 Nb6'
_cell_volume   153.69
_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  0.0  0.0  0.3  1.0
  Hf  Hf1  1  0.0  0.0  0.27  1.0
  Nb  Nb2  1  0.0  0.98  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.4  1.0
  Nb  Nb4  1  0.0  0.0  0.17  1.0
  Nb  Nb5  1  0.0  0.98  0.89  1.0
  Nb  Nb6  1  0.98  0.0  0.89  1.0
  Nb  Nb7  1  0.98  0.0  0.0  1.0

data_HfNb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   10.18
_cell_angle_alpha   90.0
_cell_angle_beta   105.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNb3
_chemical_formula_sum   'Hf4 Nb12'
_cell_volume   307.37
_cell_formula_units_Z   4
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  2  0.0  0.0  0.7  1.0
  Hf  Hf1  2  0.0  0.0  0.73  1.0
  Nb  Nb2  4  0.49  0.49  0.09  1.0
  Nb  Nb3  4  0.49  0.49  0.98  1.0
  Nb  Nb4  2  0.0  0.0  0.6  1.0
  Nb  Nb5  2  0.0  0.0  0.83  1.0

Hf Hf Nb Nb Nb Nb Nb Nb
Hf Hf Nb Nb Nb Nb Nb Nb 0 1 o o o 0 3 o o o 1 4 o o o 2 7 - + o 5 6 - + o 