data_TiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRh3
_chemical_formula_sum   'Ti2 Rh6'
_cell_volume   119.41
_cell_formula_units_Z   2
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  Ti6  1  0.46  0.46  0.46  1.0
  Ti  Ti7  1  0.0  0.0  0.0  1.0
  Rh  Rh0  1  0.46  0.69  0.0  1.0
  Rh  Rh1  1  0.46  0.23  0.0  1.0
  Rh  Rh2  1  0.69  0.0  0.46  1.0
  Rh  Rh3  1  0.0  0.46  0.69  1.0
  Rh  Rh4  1  0.0  0.46  0.23  1.0
  Rh  Rh5  1  0.23  0.0  0.46  1.0

data_TiRh3
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TiRh3
_chemical_formula_sum   'Ti6 Rh18'
_cell_volume   358.22
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.46  1.0
  Rh  Rh2  9  0.0  0.77  0.23  1.0
  Rh  Rh3  9  0.08  0.39  0.39  1.0

Ti Ti Rh Rh Rh Rh Rh Rh
Rh3Ti is beta Plutonium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six Rh(1,1,1,1) and six equivalent Rh(2) atoms to form a mixture of edge and face-sharing TiRh12 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.88 Å) Ti(1)-Rh(1,1,1,1) bond lengths. There are three shorter (2.54 Å) and three longer (2.88 Å) Ti(1)-Rh(2) bond lengths. In the second Ti site, Ti(2) is bonded to six Rh(1,1,1,1,1) and six equivalent Rh(2) atoms to form a mixture of distorted edge and face-sharing TiRh12 cuboctahedra. There are three shorter (2.73 Å) and three longer (3.05 Å) Ti(2)-Rh(1,1,1,1,1) bond lengths. There are three shorter (2.54 Å) and three longer (2.88 Å) Ti(2)-Rh(2) bond lengths. There are seven inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); four Rh(1,1,1); and six equivalent Rh(2) atoms. There are two shorter (2.96 Å) and two longer (3.25 Å) Rh(1)-Rh(1,1,1) bond lengths. There are a spread of Rh(1)-Rh(2) bond distances ranging from 2.28-3.25 Å. In the second Rh site, Rh(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); and six Rh(1,1,1,1) atoms. There are a spread of Rh(2)-Rh(1,1,1) bond distances ranging from 2.65-3.25 Å. In the third Rh site, Rh(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); four Rh(1,1); and six equivalent Rh(2) atoms. There is one shorter (2.73 Å) and one longer (3.05 Å) Rh(1)-Ti(2) bond length. The Rh(1)-Rh(1) bond length is 2.96 Å. In the fourth Rh site, Rh(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); four Rh(1,1,1); and six equivalent Rh(2) atoms. There is one shorter (2.96 Å) and two longer (3.25 Å) Rh(1)-Rh(1,1) bond lengths. There are a spread of Rh(1)-Rh(2) bond distances ranging from 2.28-3.25 Å. In the fifth Rh site, Rh(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); four Rh(1,1,1); and six equivalent Rh(2) atoms. There are two shorter (2.96 Å) and one longer (3.25 Å) Rh(1)-Rh(1,1) bond length. There are a spread of Rh(1)-Rh(2) bond distances ranging from 2.28-3.25 Å. In the sixth Rh site, Rh(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); four Rh(1,1,1); and six equivalent Rh(2) atoms. There is one shorter (2.54 Å) and one longer (2.88 Å) Rh(1)-Ti(1) bond length. There is one shorter (2.96 Å) and two longer (3.25 Å) Rh(1)-Rh(1,1) bond lengths. In the seventh Rh site, Rh(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1); two equivalent Ti(2); four Rh(1,1); and six equivalent Rh(2) atoms. There is one shorter (2.54 Å) and one longer (2.88 Å) Rh(1)-Ti(1) bond length.