data_Ba2SrHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.2
_cell_length_b   13.2
_cell_length_c   13.2
_cell_angle_alpha   16.98
_cell_angle_beta   16.98
_cell_angle_gamma   16.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SrHf
_chemical_formula_sum   'Ba2 Sr1 Hf1'
_cell_volume   171.3
_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  0.74  1.0
  Ba  Ba1  1  0.0  0.0  0.29  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.52  1.0

data_Ba2SrHf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.75
_cell_length_b   3.9
_cell_length_c   13.2
_cell_angle_alpha   90.0
_cell_angle_beta   99.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SrHf
_chemical_formula_sum   'Ba4 Sr2 Hf2'
_cell_volume   342.6
_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  0.71  1.0
  Ba  Ba1  2  -0.0  0.0  0.26  1.0
  Sr  Sr2  2  0.0  0.0  0.0  1.0
  Hf  Hf3  2  -0.0  0.0  0.48  1.0

Ba Ba Sr Hf
Ba2SrHf crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Sr(1) and one Hf(1) atom. The Ba(1)-Sr(1) bond length is 3.44 Å. The Ba(1)-Hf(1) bond length is 2.94 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Sr(1) and one Hf(1) atom. The Ba(2)-Sr(1) bond length is 3.89 Å. The Ba(2)-Hf(1) bond length is 2.94 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one Ba(1); one Ba(2); and six Sr(1,1) atoms to form a mixture of distorted corner and edge-sharing SrBa2Sr6 hexagonal bipyramids. All Sr(1)-Sr(1,1) bond lengths are 3.90 Å. In the second Sr site, Sr(1) is bonded to one Ba(1); one Ba(2); and six Sr(1,1) atoms to form a mixture of distorted corner and edge-sharing SrBa2Sr6 hexagonal bipyramids. The Sr(1)-Ba(1) bond length is 3.44 Å. The Sr(1)-Ba(2) bond length is 3.89 Å. Both Sr(1)-Sr(1) bond lengths are 3.90 Å. Hf(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom.