data_TbAl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAl2Ru
_chemical_formula_sum   'Tb1 Al2 Ru1'
_cell_volume   69.99
_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
  Tb  Tb3  1  0.27  0.27  0.27  1.0
  Al  Al0  1  0.64  0.64  0.64  1.0
  Al  Al1  1  0.91  0.91  0.91  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TbAl2Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbAl2Ru
_chemical_formula_sum   'Tb3 Al6 Ru3'
_cell_volume   209.96
_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
  Tb  Tb0  3  0.0  0.0  0.73  1.0
  Al  Al1  3  0.0  0.0  0.09  1.0
  Al  Al2  3  0.0  0.0  0.36  1.0
  Ru  Ru3  3  0.0  0.0  0.0  1.0

Tb Al Al Ru
Tb Al Al Ru 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 + + + 
TbRuAl2 crystallizes in the trigonal R3m space group. Tb(1) is bonded in a distorted q6 geometry to four equivalent Ru(1), three equivalent Al(1), and three equivalent Al(2) atoms. There are three shorter (2.76 Å) and one longer (3.07 Å) Tb(1)-Ru(1) bond length. All Tb(1)-Al(1) bond lengths are 2.69 Å. All Tb(1)-Al(2) bond lengths are 2.69 Å. Ru(1) is bonded in a single-bond geometry to four equivalent Tb(1), one Al(2), and three equivalent Al(1) atoms. The Ru(1)-Al(2) bond length is 1.06 Å. All Ru(1)-Al(1) bond lengths are 2.69 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted hexagonal planar geometry to three equivalent Tb(1) and three equivalent Ru(1) atoms. In the second Al site, Al(2) is bonded in a single-bond geometry to three equivalent Tb(1) and one Ru(1) atom.