data_ZrBiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBiW
_chemical_formula_sum   'Zr1 Bi1 W1'
_cell_volume   72.48
_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
  Bi  Bi0  1  0.65  0.65  0.65  1.0
  W  W1  1  0.31  0.31  0.31  1.0

data_ZrBiW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBiW
_chemical_formula_sum   'Zr3 Bi3 W3'
_cell_volume   217.43
_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
  Bi  Bi1  3  0.0  0.0  0.35  1.0
  W  W2  3  0.0  0.0  0.69  1.0

Zr Bi W
Zr Bi 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 
ZrWBi crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent W(1) and three equivalent Bi(1) atoms to form distorted ZrBi3W4 hexagonal pyramids that share corners with three equivalent W(1)Zr4Bi3 hexagonal pyramids, corners with six equivalent Zr(1)Bi3W4 hexagonal pyramids, edges with three equivalent W(1)Zr4Bi3 hexagonal pyramids, and edges with six equivalent Zr(1)Bi3W4 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.54 Å) Zr(1)-W(1) bond length. All Zr(1)-Bi(1) bond lengths are 2.71 Å. W(1) is bonded to four equivalent Zr(1) and three equivalent Bi(1) atoms to form WZr4Bi3 hexagonal pyramids that share corners with three equivalent Zr(1)Bi3W4 hexagonal pyramids, corners with six equivalent W(1)Zr4Bi3 hexagonal pyramids, edges with three equivalent Zr(1)Bi3W4 hexagonal pyramids, and edges with six equivalent W(1)Zr4Bi3 hexagonal pyramids. All W(1)-Bi(1) bond lengths are 2.71 Å. Bi(1) is bonded in a hexagonal planar geometry to three equivalent Zr(1) and three equivalent W(1) atoms.