data_ScRu4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu4W
_chemical_formula_sum   'Sc1 Ru4 W1'
_cell_volume   94.35
_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
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.71  0.71  0.52  1.0
  Ru  Ru1  1  0.71  0.52  0.71  1.0
  Ru  Ru2  1  0.52  0.71  0.71  1.0
  Ru  Ru3  1  0.52  0.52  0.52  1.0
  W  W5  1  0.81  0.81  0.81  1.0

data_ScRu4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScRu4W
_chemical_formula_sum   'Sc3 Ru12 W3'
_cell_volume   283.06
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Ru  Ru1  9  0.12  0.06  0.36  1.0
  Ru  Ru2  3  0.0  0.0  0.48  1.0
  W  W3  3  0.0  0.0  0.19  1.0

Sc Ru Ru Ru Ru W
Sc Ru Ru Ru Ru W 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ScWRu4 crystallizes in the trigonal R3m space group. Sc(1) is bonded to one W(1), three equivalent Ru(1), and three equivalent Ru(2) atoms to form corner-sharing ScRu6W trigonal pyramids. The Sc(1)-W(1) bond length is 2.42 Å. All Sc(1)-Ru(1) bond lengths are 2.42 Å. All Sc(1)-Ru(2) bond lengths are 3.76 Å. W(1) is bonded in a distorted single-bond geometry to one Sc(1) and three equivalent Ru(2) atoms. All W(1)-Ru(2) bond lengths are 3.01 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 3-coordinate geometry to one Sc(1), one Ru(2), and two equivalent Ru(1) atoms. The Ru(1)-Ru(2) bond length is 1.65 Å. Both Ru(1)-Ru(1) bond lengths are 0.95 Å. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent W(1), and three equivalent Ru(1) atoms.