data_TiRu4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu4Cl
_chemical_formula_sum   'Ti1 Ru4 Cl1'
_cell_volume   97.61
_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
  Ti  Ti5  1  0.48  0.48  0.48  1.0
  Ru  Ru1  1  0.57  0.57  0.74  1.0
  Ru  Ru2  1  0.57  0.74  0.57  1.0
  Ru  Ru3  1  0.74  0.57  0.57  1.0
  Ru  Ru4  1  0.74  0.74  0.74  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiRu4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiRu4Cl
_chemical_formula_sum   'Ti3 Ru12 Cl3'
_cell_volume   292.82
_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
  Ti  Ti0  3  0.0  0.0  0.52  1.0
  Ru  Ru1  9  0.06  0.94  0.37  1.0
  Ru  Ru2  3  0.0  0.0  0.26  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ti Ru Ru Ru Ru Cl
Ti Ru Ru Ru Ru Cl 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 o + + 3 4 o o o 3 5 + + o 3 5 + o + 4 5 + + + 4 5 + + o 4 5 + o + 4 5 o + + 
TiRu4Cl crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Ru(2) atoms. All Ti(1)-Ru(1) bond lengths are 1.89 Å. All Ti(1)-Ru(2) bond lengths are 3.12 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to one Ti(1), one Ru(2), two equivalent Ru(1), and two equivalent Cl(1) atoms. The Ru(1)-Ru(2) bond length is 1.57 Å. Both Ru(1)-Ru(1) bond lengths are 0.91 Å. Both Ru(1)-Cl(1) bond lengths are 2.81 Å. In the second Ru site, Ru(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ru(1), and four equivalent Cl(1) atoms. There are three shorter (3.13 Å) and one longer (3.26 Å) Ru(2)-Cl(1) bond length. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Ru(2) and six equivalent Ru(1) atoms.