data_BaHf2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   134.02
_cell_angle_beta   134.02
_cell_angle_gamma   67.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Bi
_chemical_formula_sum   'Ba1 Hf2 Bi1'
_cell_volume   113.11
_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  Hf2  1  0.0  0.37  0.53  1.0
  Hf  Hf3  1  0.37  0.0  0.53  1.0
  Bi  Bi1  1  0.0  0.0  0.05  1.0

data_BaHf2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   123.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHf2Bi
_chemical_formula_sum   'Ba2 Hf4 Bi2'
_cell_volume   226.23
_cell_formula_units_Z   2
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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  4  0.32  0.32  0.16  1.0
  Bi  Bi2  2  0.0  0.0  0.05  1.0

Ba Hf Hf Bi
Ba Hf Hf Bi 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
BaHf2Bi crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaHf2Bi clusters. Ba(1) is bonded in a single-bond geometry to one Bi(1) atom. The Ba(1)-Bi(1) bond length is 0.31 Å. Hf(1) is bonded in a distorted single-bond geometry to one Bi(1) atom. The Hf(1)-Bi(1) bond length is 2.08 Å. Bi(1) is bonded in a single-bond geometry to one Ba(1) and two equivalent Hf(1) atoms.