data_SrHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2
_chemical_formula_sum   'Sr2 Hf4'
_cell_volume   178.11
_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  0.23  0.23  0.23  1.0
  Sr  Sr5  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.58  0.58  0.58  1.0
  Hf  Hf1  1  0.58  0.35  0.35  1.0
  Hf  Hf2  1  0.35  0.58  0.35  1.0
  Hf  Hf3  1  0.35  0.35  0.58  1.0

data_SrHf2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHf2
_chemical_formula_sum   'Sr6 Hf12'
_cell_volume   534.32
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sr  Sr1  3  0.0  0.0  0.77  1.0
  Hf  Hf2  9  0.08  0.16  0.57  1.0
  Hf  Hf3  3  0.0  0.0  0.42  1.0

Sr Sr Hf Hf Hf Hf
SrHf2 crystallizes in the trigonal R3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to three equivalent Hf(1) and six equivalent Hf(2) atoms. All Sr(1)-Hf(1) bond lengths are 3.65 Å. There are three shorter (3.12 Å) and three longer (3.53 Å) Sr(1)-Hf(2) bond lengths. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to three equivalent Hf(1) and three equivalent Hf(2) atoms. All Sr(2)-Hf(1) bond lengths are 3.87 Å. All Sr(2)-Hf(2) bond lengths are 3.15 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 9-coordinate geometry to three equivalent Sr(1), three equivalent Sr(2), and three equivalent Hf(2) atoms. All Hf(1)-Hf(2) bond lengths are 2.55 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Hf(1), and two equivalent Hf(2) atoms. Both Hf(2)-Hf(2) bond lengths are 1.47 Å.