data_Sc2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2W
_chemical_formula_sum   'Sc4 W2'
_cell_volume   115.84
_cell_formula_units_Z   2
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  Sc0  1  0.84  0.9  0.9  1.0
  Sc  Sc1  1  0.9  0.84  0.9  1.0
  Sc  Sc2  1  0.9  0.9  0.84  1.0
  Sc  Sc3  1  0.84  0.84  0.84  1.0
  W  W4  1  0.93  0.93  0.93  1.0
  W  W5  1  0.0  0.0  0.0  1.0

data_Sc2W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2W
_chemical_formula_sum   'Sc12 W6'
_cell_volume   347.52
_cell_formula_units_Z   6
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  9  0.04  0.02  0.12  1.0
  Sc  Sc1  3  0.0  0.0  0.16  1.0
  W  W2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.07  1.0

Sc Sc Sc Sc W W
Sc Sc Sc Sc W W 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 4 5 + + + 
Sc2W crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent Sc(1), and one W(1) atom. The Sc(1)-Sc(2) bond length is 0.62 Å. Both Sc(1)-Sc(1) bond lengths are 0.36 Å. The Sc(1)-W(1) bond length is 0.76 Å. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent W(2) atoms. All Sc(2)-W(2) bond lengths are 3.89 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc(1) and one W(2) atom. The W(1)-W(2) bond length is 0.88 Å. In the second W site, W(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc(2) and one W(1) atom.