data_ZrPbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbW
_chemical_formula_sum   'Zr1 Pb1 W1'
_cell_volume   71.79
_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
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.65  0.65  0.65  1.0
  W  W1  1  0.3  0.3  0.3  1.0

data_ZrPbW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrPbW
_chemical_formula_sum   'Zr3 Pb3 W3'
_cell_volume   215.38
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Pb  Pb1  3  0.0  0.0  0.35  1.0
  W  W2  3  0.0  0.0  0.7  1.0

Zr Pb W
Zr 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 
ZrWPb crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent W(1) and three equivalent Pb(1) atoms to form ZrPb3W4 hexagonal pyramids that share corners with three equivalent W(1)Zr4Pb3 hexagonal pyramids, corners with six equivalent Zr(1)Pb3W4 hexagonal pyramids, edges with three equivalent W(1)Zr4Pb3 hexagonal pyramids, and edges with six equivalent Zr(1)Pb3W4 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.41 Å) Zr(1)-W(1) bond length. All Zr(1)-Pb(1) bond lengths are 2.70 Å. W(1) is bonded to four equivalent Zr(1) and three equivalent Pb(1) atoms to form distorted WZr4Pb3 hexagonal pyramids that share corners with three equivalent Zr(1)Pb3W4 hexagonal pyramids, corners with six equivalent W(1)Zr4Pb3 hexagonal pyramids, edges with three equivalent Zr(1)Pb3W4 hexagonal pyramids, and edges with six equivalent W(1)Zr4Pb3 hexagonal pyramids. All W(1)-Pb(1) bond lengths are 2.70 Å. Pb(1) is bonded in a distorted hexagonal planar geometry to three equivalent Zr(1) and three equivalent W(1) atoms.