data_HfTiRh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiRh4
_chemical_formula_sum   'Hf1 Ti1 Rh4'
_cell_volume   96.59
_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  0.82  0.82  0.82  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.73  0.73  0.55  1.0
  Rh  Rh2  1  0.73  0.55  0.73  1.0
  Rh  Rh3  1  0.55  0.73  0.73  1.0
  Rh  Rh4  1  0.55  0.55  0.55  1.0

data_HfTiRh4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTiRh4
_chemical_formula_sum   'Hf3 Ti3 Rh12'
_cell_volume   289.78
_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  0.18  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Rh  Rh2  9  0.12  0.06  0.33  1.0
  Rh  Rh3  3  0.0  0.0  0.45  1.0

Hf Ti Rh Rh Rh Rh
Hf Ti Rh Rh Rh Rh 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 2 - - o 1 3 - o - 1 4 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 4 5 o o o 
HfTiRh4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Rh(1), and three equivalent Rh(2) atoms. The Hf(1)-Ti(1) bond length is 2.26 Å. All Hf(1)-Rh(1) bond lengths are 1.96 Å. All Hf(1)-Rh(2) bond lengths are 3.08 Å. Ti(1) is bonded in a trigonal pyramidal geometry to one Hf(1) and three equivalent Rh(1) atoms. All Ti(1)-Rh(1) bond lengths are 2.44 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Rh(1) atoms. All Rh(2)-Rh(1) bond lengths are 1.59 Å. In the second Rh site, Rh(1) is bonded in a 4-coordinate geometry to one Hf(1), one Ti(1), one Rh(2), and two equivalent Rh(1) atoms. Both Rh(1)-Rh(1) bond lengths are 0.92 Å.