data_SnPbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPbW
_chemical_formula_sum   'Sn1 Pb1 W1'
_cell_volume   79.55
_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
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.71  0.71  0.71  1.0
  W  W2  1  0.41  0.41  0.41  1.0

data_SnPbW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnPbW
_chemical_formula_sum   'Sn3 Pb3 W3'
_cell_volume   238.66
_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
  Sn  Sn0  3  0.0  0.0  0.0  1.0
  Pb  Pb1  3  0.0  0.0  0.29  1.0
  W  W2  3  0.0  0.0  0.59  1.0

Sn Pb W
Sn Pb W 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 
WPbSn is half-Heusler structured and crystallizes in the trigonal R3m space group. W(1) is bonded in a 7-coordinate geometry to four equivalent Pb(1) and three equivalent Sn(1) atoms. There are three shorter (2.83 Å) and one longer (3.47 Å) W(1)-Pb(1) bond length. All W(1)-Sn(1) bond lengths are 2.94 Å. Pb(1) is bonded to four equivalent W(1) and four equivalent Sn(1) atoms to form distorted PbSn4W4 hexagonal bipyramids that share corners with six equivalent Sn(1)Pb4W3 hexagonal pyramids, edges with twelve equivalent Pb(1)Sn4W4 hexagonal bipyramids, and edges with three equivalent Sn(1)Pb4W3 hexagonal pyramids. There are three shorter (2.83 Å) and one longer (3.47 Å) Pb(1)-Sn(1) bond length. Sn(1) is bonded to three equivalent W(1) and four equivalent Pb(1) atoms to form distorted SnPb4W3 hexagonal pyramids that share corners with six equivalent Pb(1)Sn4W4 hexagonal bipyramids, corners with six equivalent Sn(1)Pb4W3 hexagonal pyramids, edges with three equivalent Pb(1)Sn4W4 hexagonal bipyramids, and edges with six equivalent Sn(1)Pb4W3 hexagonal pyramids.