data_SrHf4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf4Sb
_chemical_formula_sum   'Sr1 Hf4 Sb1'
_cell_volume   159.5
_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  Sr5  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.39  0.39  0.22  1.0
  Hf  Hf1  1  0.39  0.22  0.39  1.0
  Hf  Hf2  1  0.22  0.39  0.39  1.0
  Hf  Hf3  1  0.22  0.22  0.22  1.0
  Sb  Sb4  1  0.46  0.46  0.46  1.0

data_SrHf4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   14.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHf4Sb
_chemical_formula_sum   'Sr3 Hf12 Sb3'
_cell_volume   478.49
_cell_formula_units_Z   3
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
  Hf  Hf1  9  0.12  0.06  0.67  1.0
  Hf  Hf2  3  0.0  0.0  0.78  1.0
  Sb  Sb3  3  0.0  0.0  0.54  1.0

Sr Hf Hf Hf Hf Sb
Sr Hf Hf Hf Hf Sb 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 2 - o o 0 2 o o - 0 1 - o o 0 1 o - o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
SrHf4Sb crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 7-coordinate geometry to one Hf(2) and six equivalent Hf(1) atoms. The Sr(1)-Hf(2) bond length is 3.25 Å. All Sr(1)-Hf(1) bond lengths are 3.25 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one Hf(2), two equivalent Hf(1), and one Sb(1) atom. The Hf(1)-Hf(2) bond length is 1.82 Å. Both Hf(1)-Hf(1) bond lengths are 1.05 Å. The Hf(1)-Sb(1) bond length is 1.94 Å. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one Sr(1), three equivalent Hf(1), and three equivalent Sb(1) atoms. All Hf(2)-Sb(1) bond lengths are 3.79 Å. Sb(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1) and three equivalent Hf(2) atoms.