data_Ta2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2RuCl
_chemical_formula_sum   'Ta2 Ru1 Cl1'
_cell_volume   66.04
_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  Ta2  1  0.81  0.81  0.81  1.0
  Ta  Ta3  1  0.6  0.6  0.6  1.0
  Ru  Ru1  1  0.21  0.21  0.21  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2RuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_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   Ta2RuCl
_chemical_formula_sum   'Ta6 Ru3 Cl3'
_cell_volume   198.11
_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
  Ta  Ta0  3  0.0  0.0  0.19  1.0
  Ta  Ta1  3  0.0  0.0  0.4  1.0
  Ru  Ru2  3  0.0  0.0  0.79  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ta Ta Ru Cl
Ta Ta Ru Cl 0 1 o o o 0 1 o + o 0 1 + o o 0 1 o o + 0 3 + + + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
Ta2RuCl crystallizes in the trigonal R3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Ta(2), three equivalent Ru(1), and one Cl(1) atom. The Ta(1)-Ta(2) bond length is 2.31 Å. All Ta(1)-Ru(1) bond lengths are 2.71 Å. The Ta(1)-Cl(1) bond length is 2.09 Å. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one Ta(1), three equivalent Ru(1), and three equivalent Cl(1) atoms. All Ta(2)-Ru(1) bond lengths are 2.71 Å. All Ta(2)-Cl(1) bond lengths are 2.71 Å. Ru(1) is bonded in a 10-coordinate geometry to three equivalent Ta(1), three equivalent Ta(2), and four equivalent Cl(1) atoms. There is one shorter (2.31 Å) and three longer (2.97 Å) Ru(1)-Cl(1) bond lengths. Cl(1) is bonded in a 5-coordinate geometry to one Ta(1), three equivalent Ta(2), and four equivalent Ru(1) atoms.