data_TaRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.75
_cell_angle_alpha   100.15
_cell_angle_beta   100.15
_cell_angle_gamma   34.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRu3
_chemical_formula_sum   'Ta1 Ru3'
_cell_volume   59.95
_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
  Ta  Ta3  1  0.13  0.0  0.33  1.0
  Ru  Ru0  1  0.65  0.0  0.58  1.0
  Ru  Ru1  1  0.6  0.0  0.09  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TaRu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.75
_cell_length_c   4.78
_cell_angle_alpha   100.15
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRu3
_chemical_formula_sum   'Ta1 Ru3'
_cell_volume   59.95
_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
  Ta  Ta0  1  0.0  0.33  0.13  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.09  0.6  1.0
  Ru  Ru3  1  0.0  0.58  0.65  1.0

Ta Ru Ru Ru
Ta Ru Ru Ru 0 3 o o o 0 1 o o o 0 1 - o o 0 2 - o o 1 2 o o o 1 2 o o + 1 1 + - o 1 3 + o + 2 3 + o o 
TaRu3 crystallizes in the triclinic P1 space group. Ta(1) is bonded in a distorted single-bond geometry to one Ru(3), two equivalent Ru(1), and four equivalent Ru(2) atoms. The Ta(1)-Ru(3) bond length is 1.60 Å. There is one shorter (2.57 Å) and one longer (2.72 Å) Ta(1)-Ru(1) bond length. There are a spread of Ta(1)-Ru(2) bond distances ranging from 2.57-3.40 Å. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1) and two equivalent Ru(2) atoms. There is one shorter (2.28 Å) and one longer (2.49 Å) Ru(1)-Ru(2) bond length. In the second Ru site, Ru(2) is bonded in a 12-coordinate geometry to four equivalent Ta(1), two equivalent Ru(1), two equivalent Ru(2), and four equivalent Ru(3) atoms. Both Ru(2)-Ru(2) bond lengths are 2.81 Å. There are a spread of Ru(2)-Ru(3) bond distances ranging from 2.02-3.34 Å. In the third Ru site, Ru(3) is bonded in a single-bond geometry to one Ta(1) and four equivalent Ru(2) atoms.