data_Ba2HfSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfSb
_chemical_formula_sum   'Ba2 Hf1 Sb1'
_cell_volume   134.02
_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  0.53  0.62  1.0
  Ba  Ba1  1  0.53  0.0  0.62  1.0
  Hf  Hf2  1  0.53  0.53  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_Ba2HfSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HfSb
_chemical_formula_sum   'Ba4 Hf2 Sb2'
_cell_volume   268.04
_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  4  0.27  0.27  0.62  1.0
  Hf  Hf1  2  0.03  0.5  -0.0  1.0
  Sb  Sb2  2  0.0  0.0  0.0  1.0

Ba Ba Hf Sb
Ba2HfSb crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent Hf(1), and four equivalent Sb(1) atoms. There are a spread of Ba(1)-Ba(1) bond distances ranging from 3.36-3.79 Å. There are a spread of Ba(1)-Hf(1) bond distances ranging from 3.11-4.20 Å. There are a spread of Ba(1)-Sb(1) bond distances ranging from 3.11-4.20 Å. Hf(1) is bonded to eight equivalent Ba(1) and four equivalent Sb(1) atoms to form a mixture of distorted face and corner-sharing HfBa8Sb4 cuboctahedra. There are a spread of Hf(1)-Sb(1) bond distances ranging from 3.36-3.79 Å. Sb(1) is bonded in a 12-coordinate geometry to eight equivalent Ba(1) and four equivalent Hf(1) atoms.