data_ScRuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuW2
_chemical_formula_sum   'Sc1 Ru1 W2'
_cell_volume   64.82
_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  Sc1  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.78  0.78  0.78  1.0
  W  W2  1  0.59  0.59  0.59  1.0
  W  W3  1  0.19  0.19  0.19  1.0

data_ScRuW2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScRuW2
_chemical_formula_sum   'Sc3 Ru3 W6'
_cell_volume   194.45
_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  3  0.0  0.0  0.22  1.0
  W  W2  3  0.0  0.0  0.41  1.0
  W  W3  3  0.0  0.0  0.81  1.0

Sc Ru W W
Sc Ru W W 0 1 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 o o o 1 2 o o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o 
ScW2Ru crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 11-coordinate geometry to three equivalent W(1), four equivalent W(2), and four equivalent Ru(1) atoms. All Sc(1)-W(1) bond lengths are 2.72 Å. There is one shorter (2.08 Å) and three longer (3.06 Å) Sc(1)-W(2) bond lengths. There is one shorter (2.40 Å) and three longer (2.90 Å) Sc(1)-Ru(1) bond lengths. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one Ru(1) atom. The W(1)-Ru(1) bond length is 2.08 Å. In the second W site, W(2) is bonded in a single-bond geometry to four equivalent Sc(1) atoms. Ru(1) is bonded in a distorted linear geometry to four equivalent Sc(1) and one W(1) atom.