data_SrHf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   5.26
_cell_angle_alpha   113.41
_cell_angle_beta   113.41
_cell_angle_gamma   29.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Ni
_chemical_formula_sum   'Sr1 Hf2 Ni1'
_cell_volume   91.62
_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
  Sr  Sr3  1  0.94  0.0  0.4  1.0
  Hf  Hf0  1  0.88  0.0  0.87  1.0
  Hf  Hf1  1  0.01  0.0  0.93  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_SrHf2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.26
_cell_length_c   6.23
_cell_angle_alpha   113.41
_cell_angle_beta   104.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Ni
_chemical_formula_sum   'Sr1 Hf2 Ni1'
_cell_volume   91.62
_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
  Sr  Sr0  1  0.0  0.4  0.94  1.0
  Hf  Hf1  1  0.0  0.87  0.88  1.0
  Hf  Hf2  1  0.0  0.93  0.01  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Sr Hf Hf Ni
Sr Hf Hf Ni 0 1 o o - 0 1 o o o 0 3 + o o 0 2 + o - 0 2 + o o 1 2 + o o 1 3 + o + 2 3 o o + 
SrHf2Ni crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one SrHf2Ni cluster. Sr(1) is bonded in a distorted single-bond geometry to one Ni(1) atom. The Sr(1)-Ni(1) bond length is 2.25 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2) and one Ni(1) atom. The Hf(1)-Hf(2) bond length is 0.78 Å. The Hf(1)-Ni(1) bond length is 0.81 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(1) and one Ni(1) atom. The Hf(2)-Ni(1) bond length is 0.42 Å. Ni(1) is bonded in a 2-coordinate geometry to one Sr(1), one Hf(1), and one Hf(2) atom.