data_Ti4Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Rh
_chemical_formula_sum   'Ti16 Rh4'
_cell_volume   350.11
_cell_formula_units_Z   4
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
  Ti  Ti4  1  0.33  0.67  0.67  1.0
  Ti  Ti5  1  0.77  0.77  0.77  1.0
  Ti  Ti6  1  0.67  0.67  0.33  1.0
  Ti  Ti7  1  0.67  0.33  0.67  1.0
  Ti  Ti8  1  0.0  0.0  0.96  1.0
  Ti  Ti9  1  0.0  0.0  0.92  1.0
  Ti  Ti10  1  0.0  0.96  0.0  1.0
  Ti  Ti11  1  0.0  0.92  0.0  1.0
  Ti  Ti12  1  0.92  0.0  0.0  1.0
  Ti  Ti13  1  0.96  0.0  0.0  1.0
  Ti  Ti14  1  0.0  0.44  0.22  1.0
  Ti  Ti15  1  0.44  0.0  0.22  1.0
  Ti  Ti16  1  0.44  0.22  0.0  1.0
  Ti  Ti17  1  0.0  0.22  0.44  1.0
  Ti  Ti18  1  0.22  0.44  0.0  1.0
  Ti  Ti19  1  0.22  0.0  0.44  1.0
  Rh  Rh0  1  0.99  0.01  0.01  1.0
  Rh  Rh1  1  0.43  0.43  0.43  1.0
  Rh  Rh2  1  0.01  0.01  0.99  1.0
  Rh  Rh3  1  0.01  0.99  0.01  1.0

data_Ti4Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.56
_cell_length_b   12.56
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4Rh
_chemical_formula_sum   'Ti48 Rh12'
_cell_volume   1050.32
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Ti  Ti0  18  0.0  0.22  0.22  1.0
  Ti  Ti1  9  0.01  0.03  0.99  1.0
  Ti  Ti2  9  0.03  0.05  0.97  1.0
  Ti  Ti3  9  0.11  0.56  0.22  1.0
  Ti  Ti4  3  0.0  0.0  0.77  1.0
  Rh  Rh5  9  0.01  0.01  0.0  1.0
  Rh  Rh6  3  0.0  0.0  0.43  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh 0 10 o o o 0 13 o o o 0 17 o o o 0 1 o o o 1 5 + + o 1 18 + + o 1 4 + + o 1 19 + o + 1 7 + o + 1 6 + o + 1 16 o + + 1 8 o + + 1 9 o + + 1 2 o o o 1 3 o o o 1 17 o o o 2 14 o o o 2 12 o o o 2 17 o o o 3 11 o o o 3 15 o o o 3 17 o o o 4 18 o o o 4 5 o o o 4 10 o o + 4 11 o o + 4 12 o o + 4 13 o o + 4 14 o o + 4 15 o o + 5 10 o o + 5 11 o o + 5 12 o o + 5 14 o o + 6 19 o o o 6 7 o o o 6 10 o + o 6 11 o + o 6 12 o + o 6 13 o + o 6 14 o + o 6 15 o + o 7 11 o + o 7 12 o + o 7 13 o + o 7 15 o + o 8 9 o o o 8 10 + o o 8 13 + o o 8 14 + o o 8 15 + o o 9 16 o o o 9 10 + o o 9 11 + o o 9 12 + o o 9 13 + o o 9 14 + o o 9 15 + o o 10 12 - o o 10 15 o + o 10 18 o o - 10 19 o - o 10 16 - o o 10 17 o o o 10 13 o o o 10 14 o o o 11 19 o - o 11 18 o o - 11 12 o o o 11 16 - o o 11 17 o o o 11 15 o o o 11 14 o - o 11 13 + o o 12 15 o o - 12 18 o o - 12 19 o - o 12 16 - o o 12 17 o o o 12 14 o o o 13 18 o o - 13 19 o - o 13 16 - o o 13 15 o o o 13 17 o o o 13 14 o o + 14 16 - o o 14 17 o o o 14 18 o o - 14 19 o - o 15 19 o - o 15 17 o o o 15 18 o o - 15 16 - o o 16 17 + o o 17 18 o o - 17 19 o - o 
Ti4Rh crystallizes in the trigonal R3m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to six equivalent Ti(5) and one Rh(2) atom. There are a spread of Ti(1)-Ti(5) bond distances ranging from 2.93-3.78 Å. The Ti(1)-Rh(2) bond length is 2.61 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Rh(2) atom. The Ti(2)-Rh(2) bond length is 2.64 Å. In the third Ti site, Ti(3) is bonded in a single-bond geometry to one Ti(4) and one Rh(1) atom. The Ti(3)-Ti(4) bond length is 0.31 Å. The Ti(3)-Rh(1) bond length is 0.19 Å. In the fourth Ti site, Ti(4) is bonded in a single-bond geometry to one Ti(3) and two equivalent Ti(5) atoms. Both Ti(4)-Ti(5) bond lengths are 2.96 Å. In the fifth Ti site, Ti(5) is bonded in a 10-coordinate geometry to one Ti(4), three equivalent Ti(1), four equivalent Ti(5), one Rh(1), and one Rh(2) atom. There are two shorter (2.76 Å) and two longer (3.56 Å) Ti(5)-Ti(5) bond lengths. The Ti(5)-Rh(1) bond length is 3.11 Å. The Ti(5)-Rh(2) bond length is 3.20 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a single-bond geometry to one Ti(3) and two equivalent Ti(5) atoms. In the second Rh site, Rh(2) is bonded in a 4-coordinate geometry to one Ti(2), three equivalent Ti(1), and six equivalent Ti(5) atoms.