data_SrHfAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfAu2
_chemical_formula_sum   'Sr1 Hf1 Au2'
_cell_volume   84.81
_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  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.74  0.74  0.74  1.0
  Au  Au0  1  0.23  0.23  0.23  1.0
  Au  Au1  1  0.49  0.49  0.49  1.0

data_SrHfAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHfAu2
_chemical_formula_sum   'Sr3 Hf3 Au6'
_cell_volume   254.42
_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  3  0.0  0.0  0.26  1.0
  Au  Au2  3  0.0  0.0  0.51  1.0
  Au  Au3  3  0.0  0.0  0.77  1.0

Sr Hf Au Au
Sr Hf Au Au 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
SrHfAu2 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 14-coordinate geometry to four equivalent Hf(1), four equivalent Au(1), and six equivalent Au(2) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Sr(1)-Hf(1) bond length. There is one shorter (2.79 Å) and three longer (3.11 Å) Sr(1)-Au(1) bond lengths. There are three shorter (3.40 Å) and three longer (3.58 Å) Sr(1)-Au(2) bond lengths. Hf(1) is bonded in a 14-coordinate geometry to four equivalent Sr(1), four equivalent Au(2), and six equivalent Au(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Hf(1)-Au(2) bond length. There are three shorter (3.40 Å) and three longer (3.58 Å) Hf(1)-Au(1) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Sr(1) and six equivalent Hf(1) atoms to form distorted AuSr4Hf6 tetrahedra that share corners with six equivalent Au(1)Sr4Hf6 tetrahedra, edges with twelve equivalent Au(2)Sr6Hf4 tetrahedra, faces with four equivalent Au(2)Sr6Hf4 tetrahedra, and faces with twelve equivalent Au(1)Sr4Hf6 tetrahedra. In the second Au site, Au(2) is bonded to six equivalent Sr(1) and four equivalent Hf(1) atoms to form distorted AuSr6Hf4 tetrahedra that share corners with six equivalent Au(2)Sr6Hf4 tetrahedra, edges with twelve equivalent Au(1)Sr4Hf6 tetrahedra, faces with four equivalent Au(1)Sr4Hf6 tetrahedra, and faces with twelve equivalent Au(2)Sr6Hf4 tetrahedra.