data_ZrAlW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlW4
_chemical_formula_sum   'Zr1 Al1 W4'
_cell_volume   108.07
_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  Zr0  1  0.89  0.89  0.89  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.73  0.73  0.73  1.0
  W  W3  1  0.73  0.83  0.83  1.0
  W  W4  1  0.83  0.83  0.73  1.0
  W  W5  1  0.83  0.73  0.83  1.0

data_ZrAlW4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrAlW4
_chemical_formula_sum   'Zr3 Al3 W12'
_cell_volume   324.22
_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  0.11  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  W  W2  9  0.07  0.03  0.2  1.0
  W  W3  3  0.0  0.0  0.27  1.0

Zr Al W W W W
Zr Al W W W W 0 5 o o o 0 4 o o o 0 3 o o o 0 1 + + + 2 5 o o o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
ZrW4Al crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent W(2) and one Al(1) atom. All Zr(1)-W(2) bond lengths are 1.25 Å. The Zr(1)-Al(1) bond length is 1.44 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to three equivalent W(2) and three equivalent Al(1) atoms. All W(1)-W(2) bond lengths are 0.95 Å. All W(1)-Al(1) bond lengths are 3.19 Å. In the second W site, W(2) is bonded in a 5-coordinate geometry to one Zr(1), one W(1), two equivalent W(2), and one Al(1) atom. Both W(2)-W(2) bond lengths are 0.55 Å. The W(2)-Al(1) bond length is 3.26 Å. Al(1) is bonded in a single-bond geometry to one Zr(1), three equivalent W(1), and three equivalent W(2) atoms.