data_NaTi4Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi4Rh
_chemical_formula_sum   'Na1 Ti4 Rh1'
_cell_volume   105.3
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.83  0.83  0.66  1.0
  Ti  Ti3  1  0.83  0.66  0.83  1.0
  Ti  Ti4  1  0.66  0.83  0.83  1.0
  Ti  Ti5  1  0.66  0.66  0.66  1.0
  Rh  Rh1  1  0.87  0.87  0.87  1.0

data_NaTi4Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTi4Rh
_chemical_formula_sum   'Na3 Ti12 Rh3'
_cell_volume   315.89
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  9  0.11  0.06  0.22  1.0
  Ti  Ti2  3  0.0  0.0  0.34  1.0
  Rh  Rh3  3  0.0  0.0  0.13  1.0

Na Ti Ti Ti Ti Rh
NaTi4Rh crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to three equivalent Ti(1), three equivalent Ti(2), and one Rh(1) atom. All Na(1)-Ti(1) bond lengths are 2.91 Å. All Na(1)-Ti(2) bond lengths are 3.06 Å. The Na(1)-Rh(1) bond length is 1.64 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted pentagonal planar geometry to one Na(1), one Ti(2), two equivalent Ti(1), and one Rh(1) atom. The Ti(1)-Ti(2) bond length is 1.56 Å. Both Ti(1)-Ti(1) bond lengths are 0.90 Å. The Ti(1)-Rh(1) bond length is 1.37 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Ti(1), and three equivalent Rh(1) atoms. All Ti(2)-Rh(1) bond lengths are 3.45 Å. Rh(1) is bonded in a 4-coordinate geometry to one Na(1), three equivalent Ti(1), and three equivalent Ti(2) atoms.