data_Ba3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Hf
_chemical_formula_sum   'Ba3 Hf1'
_cell_volume   183.67
_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  0.99  0.99  0.45  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.99  0.99  0.1  1.0
  Hf  Hf3  1  0.0  0.0  0.77  1.0

data_Ba3Hf
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ba3Hf
_chemical_formula_sum   'Ba3 Hf1'
_cell_volume   183.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Ba  Ba1  1  0.0  0.0  0.1  1.0
  Ba  Ba2  1  0.0  0.0  0.45  1.0
  Hf  Hf3  1  0.0  0.0  0.77  1.0

Ba Ba Ba Hf
Ba3Hf crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Ba(3), four equivalent Ba(1), and one Hf(1) atom to form a mixture of distorted corner and edge-sharing BaBa5Hf octahedra. The corner-sharing octahedra are not tilted. The Ba(1)-Ba(3) bond length is 4.04 Å. All Ba(1)-Ba(1) bond lengths are 3.99 Å. The Ba(1)-Hf(1) bond length is 3.75 Å. In the second Ba site, Ba(2) is bonded in a linear geometry to one Ba(3) and one Hf(1) atom. The Ba(2)-Ba(3) bond length is 1.12 Å. The Ba(2)-Hf(1) bond length is 2.63 Å. In the third Ba site, Ba(3) is bonded in a single-bond geometry to one Ba(1) and one Ba(2) atom. Hf(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(2) atom.