data_BaHf2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Sn
_chemical_formula_sum   'Ba1 Hf2 Sn1'
_cell_volume   106.22
_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  0.4  0.4  0.0  1.0
  Hf  Hf1  1  0.4  0.0  0.31  1.0
  Hf  Hf2  1  0.0  0.4  0.31  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

data_BaHf2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHf2Sn
_chemical_formula_sum   'Ba2 Hf4 Sn2'
_cell_volume   212.44
_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  0.4  0.0  0.0  1.0
  Hf  Hf1  4  0.2  0.2  0.31  1.0
  Sn  Sn2  2  0.0  0.0  0.0  1.0

Ba Hf Hf Sn
Ba Hf Hf Sn 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
BaHf2Sn is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaHf2Sn clusters. Ba(1) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Sn(1) atom. Both Ba(1)-Hf(1) bond lengths are 2.38 Å. The Ba(1)-Sn(1) bond length is 2.70 Å. Hf(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Sn(1) atom. The Hf(1)-Sn(1) bond length is 2.38 Å. Sn(1) is bonded in a 2-coordinate geometry to one Ba(1) and two equivalent Hf(1) atoms.