data_SrHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2
_chemical_formula_sum   'Sr2 Hf4'
_cell_volume   161.75
_cell_formula_units_Z   2
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  Sr4  1  0.66  0.53  0.96  1.0
  Sr  Sr5  1  0.0  0.07  0.65  1.0
  Hf  Hf0  1  0.0  0.0  0.31  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.07  0.96  1.0
  Hf  Hf3  1  0.66  0.53  0.65  1.0

data_SrHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2
_chemical_formula_sum   'Sr2 Hf4'
_cell_volume   161.75
_cell_formula_units_Z   2
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  0.07  0.65  1.0
  Sr  Sr1  1  0.66  0.53  0.96  1.0
  Hf  Hf2  1  -0.0  0.07  0.96  1.0
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.0  0.0  0.31  1.0
  Hf  Hf5  1  0.66  0.53  0.65  1.0

Sr Sr Hf Hf Hf Hf
Sr Sr Hf Hf Hf Hf 0 5 o o o 0 3 + + + 0 4 + + o 1 5 - - o 1 2 o o o 1 3 o o + 1 4 o o o 2 4 o o - 2 3 o o o 3 4 o o - 
SrHf2 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted L-shaped geometry to one Hf(2) and one Hf(4) atom. The Sr(1)-Hf(2) bond length is 2.24 Å. The Sr(1)-Hf(4) bond length is 2.05 Å. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(3), and three equivalent Hf(4) atoms. The Sr(2)-Hf(1) bond length is 2.31 Å. The Sr(2)-Hf(3) bond length is 2.05 Å. There are a spread of Sr(2)-Hf(4) bond distances ranging from 2.49-3.74 Å. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Sr(2) and one Hf(2) atom. The Hf(1)-Hf(2) bond length is 2.05 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Sr(1), one Hf(1), and one Hf(3) atom. The Hf(2)-Hf(3) bond length is 0.42 Å. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one Sr(2) and one Hf(2) atom. In the fourth Hf site, Hf(4) is bonded in a 1-coordinate geometry to one Sr(1) and three equivalent Sr(2) atoms.