data_HfRu4Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu4Rh
_chemical_formula_sum   'Hf1 Ru4 Rh1'
_cell_volume   94.51
_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
  Hf  Hf0  1  0.42  0.42  0.42  1.0
  Ru  Ru2  1  0.53  0.53  0.71  1.0
  Ru  Ru3  1  0.53  0.71  0.53  1.0
  Ru  Ru4  1  0.71  0.53  0.53  1.0
  Ru  Ru5  1  0.71  0.71  0.71  1.0
  Rh  Rh1  1  0.0  0.0  0.0  1.0

data_HfRu4Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfRu4Rh
_chemical_formula_sum   'Hf3 Ru12 Rh3'
_cell_volume   283.52
_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
  Hf  Hf0  3  0.0  0.0  0.58  1.0
  Ru  Ru1  9  0.06  0.12  0.41  1.0
  Ru  Ru2  3  0.0  0.0  0.29  1.0
  Rh  Rh3  3  0.0  0.0  0.0  1.0

Hf Ru Ru Ru Ru Rh
HfRu4Rh crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 12-coordinate geometry to three equivalent Ru(2), six equivalent Ru(1), and three equivalent Rh(1) atoms. All Hf(1)-Ru(2) bond lengths are 3.02 Å. There are three shorter (2.10 Å) and three longer (3.23 Å) Hf(1)-Ru(1) bond lengths. All Hf(1)-Rh(1) bond lengths are 3.16 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1), one Ru(2), two equivalent Ru(1), and two equivalent Rh(1) atoms. The Ru(1)-Ru(2) bond length is 1.59 Å. Both Ru(1)-Ru(1) bond lengths are 0.92 Å. Both Ru(1)-Rh(1) bond lengths are 2.91 Å. In the second Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1), three equivalent Ru(1), and three equivalent Rh(1) atoms. All Ru(2)-Rh(1) bond lengths are 2.99 Å. Rh(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf(1), three equivalent Ru(2), and six equivalent Ru(1) atoms.