data_Ba2HfGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfGa
_chemical_formula_sum   'Ba2 Hf1 Ga1'
_cell_volume   134.76
_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  0.85  0.85  0.59  1.0
  Ba  Ba1  1  0.85  0.85  0.28  1.0
  Hf  Hf3  1  0.0  0.0  0.94  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_Ba2HfGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HfGa
_chemical_formula_sum   'Ba4 Hf2 Ga2'
_cell_volume   269.52
_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  0.35  0.5  0.28  1.0
  Ba  Ba1  2  0.35  0.5  0.59  1.0
  Hf  Hf2  2  0.0  0.0  0.94  1.0
  Ga  Ga3  2  0.0  0.0  0.0  1.0

Ba Ba Hf Ga
Ba2HfGa crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Ba(2), four equivalent Ba(1), and one Hf(1) atom to form a mixture of distorted edge and corner-sharing BaBa5Hf octahedra. The corner-sharing octahedra are not tilted. The Ba(1)-Ba(2) bond length is 3.03 Å. All Ba(1)-Ba(1) bond lengths are 3.69 Å. The Ba(1)-Hf(1) bond length is 3.51 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Ga(1) atom. The Ba(2)-Ga(1) bond length is 2.89 Å. Hf(1) is bonded in a single-bond geometry to one Ba(1) and one Ga(1) atom. The Hf(1)-Ga(1) bond length is 0.64 Å. Ga(1) is bonded in a single-bond geometry to one Ba(2) and one Hf(1) atom.