data_BaHfNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   6.86
_cell_angle_alpha   92.16
_cell_angle_beta   92.16
_cell_angle_gamma   36.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfNb2
_chemical_formula_sum   'Ba1 Hf1 Nb2'
_cell_volume   111.45
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.85  0.0  0.43  1.0
  Nb  Nb2  1  0.18  0.0  0.46  1.0
  Nb  Nb3  1  0.51  0.0  0.39  1.0

data_BaHfNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.24
_cell_length_c   6.86
_cell_angle_alpha   92.16
_cell_angle_beta   90.0
_cell_angle_gamma   108.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfNb2
_chemical_formula_sum   'Ba1 Hf1 Nb2'
_cell_volume   111.45
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.15  0.57  1.0
  Nb  Nb2  1  0.0  0.49  0.61  1.0
  Nb  Nb3  1  0.0  0.82  0.54  1.0

Ba Hf Nb Nb
BaHfNb2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Hf(1), two equivalent Nb(1), and two equivalent Nb(2) atoms. Both Ba(1)-Ba(1) bond lengths are 3.26 Å. There is one shorter (3.07 Å) and one longer (3.98 Å) Ba(1)-Hf(1) bond length. There is one shorter (3.27 Å) and one longer (3.85 Å) Ba(1)-Nb(1) bond length. There is one shorter (3.74 Å) and one longer (3.78 Å) Ba(1)-Nb(2) bond length. Hf(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Nb(1), and one Nb(2) atom. The Hf(1)-Nb(1) bond length is 1.76 Å. The Hf(1)-Nb(2) bond length is 1.76 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Hf(1) atom. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Hf(1) atom.