data_TmRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmRu3
_chemical_formula_sum   'Tm1 Ru3'
_cell_volume   65.9
_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
  Tm  Tm3  1  0.21  0.21  0.21  1.0
  Ru  Ru0  1  0.81  0.81  0.81  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.6  0.6  0.6  1.0

data_TmRu3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmRu3
_chemical_formula_sum   'Tm3 Ru9'
_cell_volume   197.7
_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
  Tm  Tm0  3  0.0  0.0  0.79  1.0
  Ru  Ru1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.19  1.0
  Ru  Ru3  3  0.0  0.0  0.4  1.0

Tm Ru Ru Ru
Tm Ru Ru Ru 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 + + + 2 3 - - o 2 3 - o - 2 3 o - - 
TmRu3 crystallizes in the trigonal R3m space group. Tm(1) is bonded in a 10-coordinate geometry to three equivalent Ru(1), three equivalent Ru(3), and four equivalent Ru(2) atoms. All Tm(1)-Ru(1) bond lengths are 2.71 Å. All Tm(1)-Ru(3) bond lengths are 2.71 Å. There is one shorter (2.29 Å) and three longer (2.98 Å) Tm(1)-Ru(2) bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to three equivalent Tm(1), one Ru(2), and one Ru(3) atom. The Ru(1)-Ru(2) bond length is 2.12 Å. The Ru(1)-Ru(3) bond length is 2.29 Å. In the second Ru site, Ru(2) is bonded in a distorted single-bond geometry to four equivalent Tm(1) and one Ru(1) atom. In the third Ru site, Ru(3) is bonded in a 4-coordinate geometry to three equivalent Tm(1) and one Ru(1) atom.