data_SiPb4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPb4W
_chemical_formula_sum   'Si1 Pb4 W1'
_cell_volume   165.65
_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  Si4  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.27  0.27  0.45  1.0
  Pb  Pb1  1  0.27  0.45  0.27  1.0
  Pb  Pb2  1  0.45  0.27  0.27  1.0
  Pb  Pb3  1  0.45  0.45  0.45  1.0
  W  W5  1  0.18  0.18  0.18  1.0

data_SiPb4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   15.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiPb4W
_chemical_formula_sum   'Si3 Pb12 W3'
_cell_volume   496.96
_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  3  0.0  0.0  0.0  1.0
  Pb  Pb1  9  0.06  0.12  0.67  1.0
  Pb  Pb2  3  0.0  0.0  0.55  1.0
  W  W3  3  0.0  0.0  0.82  1.0

Si Pb Pb Pb Pb W
Si Pb Pb Pb Pb W 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 1 3 o o o 1 2 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 
WPb4Si crystallizes in the trigonal R3m space group. W(1) is bonded in a distorted single-bond geometry to three equivalent Pb(1), three equivalent Pb(2), and one Si(1) atom. All W(1)-Pb(1) bond lengths are 2.36 Å. All W(1)-Pb(2) bond lengths are 3.70 Å. The W(1)-Si(1) bond length is 2.71 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one W(1), one Pb(2), two equivalent Pb(1), and one Si(1) atom. The Pb(1)-Pb(2) bond length is 1.85 Å. Both Pb(1)-Pb(1) bond lengths are 1.07 Å. The Pb(1)-Si(1) bond length is 2.94 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent W(1) and three equivalent Pb(1) atoms. Si(1) is bonded in a trigonal pyramidal geometry to one W(1) and three equivalent Pb(1) atoms.