The compound described by Zr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to eight equivalent Zr(1) and four equivalent Al(1) atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent Al(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Zr8Al4 cuboctahedra, edges with six equivalent Al(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, faces with four equivalent Al(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Zr8Al4 cuboctahedra. Al(1) is bonded to twelve equivalent Zr(1) atoms to form AlZr12 cuboctahedra that share corners with six equivalent Al(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, edges with eighteen equivalent Zr(1)Zr8Al4 cuboctahedra, faces with eight equivalent Al(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Al4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.201
_cell_length_b   6.201
_cell_length_c   5.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.610
_cell_formula_units_Z   2
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  0.172  0.344  0.250  1.0
  Zr  Zr1  1  0.656  0.828  0.250  1.0
  Zr  Zr2  1  0.172  0.828  0.250  1.0
  Zr  Zr3  1  0.828  0.656  0.750  1.0
  Zr  Zr4  1  0.344  0.172  0.750  1.0
  Zr  Zr5  1  0.828  0.172  0.750  1.0
  Al  Al6  1  0.333  0.667  0.750  1.0
  Al  Al7  1  0.667  0.333  0.250  1.0
[/CIF]
.
The compound described by Zr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to eight equivalent Zr(1) and four equivalent Al(1) atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent Al(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Zr8Al4 cuboctahedra, edges with six equivalent Al(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, faces with four equivalent Al(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Zr8Al4 cuboctahedra. Al(1) is bonded to twelve equivalent Zr(1) atoms to form AlZr12 cuboctahedra that share corners with six equivalent Al(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, edges with eighteen equivalent Zr(1)Zr8Al4 cuboctahedra, faces with eight equivalent Al(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Al4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.201
_cell_length_b   6.201
_cell_length_c   5.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.610
_cell_formula_units_Z   2
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  0.172  0.344  0.250  1.0
  Zr  Zr1  1  0.656  0.828  0.250  1.0
  Zr  Zr2  1  0.172  0.828  0.250  1.0
  Zr  Zr3  1  0.828  0.656  0.750  1.0
  Zr  Zr4  1  0.344  0.172  0.750  1.0
  Zr  Zr5  1  0.828  0.172  0.750  1.0
  Al  Al6  1  0.333  0.667  0.750  1.0
  Al  Al7  1  0.667  0.333  0.250  1.0
[/CIF]
.