data_Si4TcRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si4TcRu
_chemical_formula_sum   'Si4 Tc1 Ru1'
_cell_volume   78.66
_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
  Si  Si1  1  0.25  0.55  0.25  1.0
  Si  Si2  1  0.55  0.25  0.25  1.0
  Si  Si3  1  0.55  0.55  0.55  1.0
  Si  Si4  1  0.25  0.25  0.55  1.0
  Tc  Tc5  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.1  0.1  0.1  1.0

data_Si4TcRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Si4TcRu
_chemical_formula_sum   'Si12 Tc3 Ru3'
_cell_volume   235.97
_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
  Si  Si0  9  0.1  0.2  0.65  1.0
  Tc  Tc1  3  0.0  0.0  0.0  1.0
  Si  Si2  3  0.0  0.0  0.45  1.0
  Ru  Ru3  3  0.0  0.0  0.9  1.0

Si Si Si Si Tc Ru
Si Si Si Si Tc Ru 0 3 o o o 0 1 o o o 0 2 o o o 0 2 o o - 0 2 - o o 1 3 o o o 1 2 o o o 1 2 o o - 1 2 o - o 2 3 o o o 2 3 o + o 2 3 + o o 2 5 o o + 2 5 o + o 2 5 + o o 2 4 o + + 2 4 + o + 2 4 + + o 4 5 o o o 
TcRuSi4 crystallizes in the trigonal R3m space group. Tc(1) is bonded in a single-bond geometry to one Ru(1), three equivalent Si(1), and three equivalent Si(2) atoms. The Tc(1)-Ru(1) bond length is 1.19 Å. All Tc(1)-Si(1) bond lengths are 1.95 Å. All Tc(1)-Si(2) bond lengths are 3.09 Å. Ru(1) is bonded in a single-bond geometry to one Tc(1), three equivalent Si(1), and three equivalent Si(2) atoms. All Ru(1)-Si(1) bond lengths are 2.18 Å. All Ru(1)-Si(2) bond lengths are 3.10 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one Tc(1), one Ru(1), two equivalent Si(1), and three equivalent Si(2) atoms. Both Si(1)-Si(1) bond lengths are 1.44 Å. There is one shorter (2.50 Å) and two longer (2.92 Å) Si(1)-Si(2) bond lengths. In the second Si site, Si(2) is bonded in a 15-coordinate geometry to three equivalent Tc(1), three equivalent Ru(1), and nine equivalent Si(1) atoms.