data_BaHfBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   137.69
_cell_angle_beta   137.69
_cell_angle_gamma   61.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfBi2
_chemical_formula_sum   'Ba1 Hf1 Bi2'
_cell_volume   126.9
_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  Hf3  1  0.0  0.37  0.82  1.0
  Bi  Bi1  1  0.37  0.0  0.82  1.0
  Bi  Bi2  1  0.0  0.0  0.65  1.0

data_BaHfBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   6.57
_cell_angle_alpha   111.16
_cell_angle_beta   111.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfBi2
_chemical_formula_sum   'Ba1 Hf1 Bi2'
_cell_volume   126.9
_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  0.45  0.82  0.45  1.0
  Bi  Bi2  1  0.65  0.65  0.65  1.0
  Bi  Bi3  1  0.82  0.45  0.45  1.0

Ba Hf Bi Bi
Ba Hf Bi Bi 0 3 o o - 1 3 o o o 2 3 o o o 
BaHfBi2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to one Bi(1) and one Bi(2) atom. The Ba(1)-Bi(1) bond length is 3.37 Å. The Ba(1)-Bi(2) bond length is 2.32 Å. Hf(1) is bonded in a single-bond geometry to one Bi(2) and three equivalent Bi(1) atoms. The Hf(1)-Bi(2) bond length is 1.76 Å. There is one shorter (2.48 Å) and two longer (3.46 Å) Hf(1)-Bi(1) bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Hf(1), and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 1.76 Å. In the second Bi site, Bi(2) is bonded in a 2-coordinate geometry to one Ba(1), one Hf(1), and one Bi(1) atom.