data_BaHf2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.52
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Pt
_chemical_formula_sum   'Ba1 Hf2 Pt1'
_cell_volume   103.09
_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  0.0  1.0
  Hf  Hf1  1  0.77  0.76  0.69  1.0
  Hf  Hf2  1  0.21  0.76  0.5  1.0
  Pt  Pt3  1  0.7  0.0  0.09  1.0

data_BaHf2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.57
_cell_length_c   8.2
_cell_angle_alpha   94.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Pt
_chemical_formula_sum   'Ba1 Hf2 Pt1'
_cell_volume   103.09
_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  0.0  1.0
  Hf  Hf1  1  0.24  0.23  0.31  1.0
  Hf  Hf2  1  0.24  0.79  0.5  1.0
  Pt  Pt3  1  0.0  0.3  0.91  1.0

Ba Hf Hf Pt
Ba Hf Hf Pt 0 3 - o o 0 1 - - - 1 2 o o o 1 2 + o o 
BaHf2Pt crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to one Hf(1) and one Pt(1) atom. The Ba(1)-Hf(1) bond length is 2.76 Å. The Ba(1)-Pt(1) bond length is 1.35 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Hf(2) atoms. There is one shorter (2.31 Å) and one longer (2.46 Å) Hf(1)-Hf(2) bond length. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and one Pt(1) atom. Both Hf(2)-Hf(2) bond lengths are 3.52 Å. The Hf(2)-Pt(1) bond length is 3.75 Å. Pt(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Hf(2) atom.