data_ZrBiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBiW2
_chemical_formula_sum   'Zr1 Bi1 W2'
_cell_volume   77.69
_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  Zr3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.39  0.39  0.39  1.0
  W  W1  1  0.69  0.69  0.69  1.0
  W  W2  1  0.08  0.08  0.08  1.0

data_ZrBiW2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBiW2
_chemical_formula_sum   'Zr3 Bi3 W6'
_cell_volume   233.06
_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  0.61  1.0
  W  W2  3  0.0  0.0  0.31  1.0
  W  W3  3  0.0  0.0  0.92  1.0

Zr Bi W W
Zr Bi W W 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
ZrW2Bi crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to one W(2), four equivalent W(1), and three equivalent Bi(1) atoms. The Zr(1)-W(2) bond length is 0.94 Å. There are three shorter (2.78 Å) and one longer (3.60 Å) Zr(1)-W(1) bond length. All Zr(1)-Bi(1) bond lengths are 2.84 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), three equivalent W(2), and four equivalent Bi(1) atoms. All W(1)-W(2) bond lengths are 2.84 Å. There are three shorter (2.78 Å) and one longer (3.60 Å) W(1)-Bi(1) bond length. In the second W site, W(2) is bonded in a single-bond geometry to one Zr(1), three equivalent W(1), and four equivalent Bi(1) atoms. There are three shorter (2.78 Å) and one longer (3.60 Å) W(2)-Bi(1) bond length. Bi(1) is bonded in a 11-coordinate geometry to three equivalent Zr(1), four equivalent W(1), and four equivalent W(2) atoms.