The crystal structure described by Zr2Al crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 14-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), and six equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded to six equivalent Zr(1) and five equivalent Al(1) atoms to form a mixture of distorted corner and face-sharing ZrZr6Al5 trigonal bipyramids. Al(1) is bonded in a 11-coordinate geometry to five equivalent Zr(2) and six equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.900
_cell_length_b   4.900
_cell_length_c   5.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.410
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.333  0.667  0.750  1.0
  Zr  Zr3  1  0.667  0.333  0.250  1.0
  Al  Al4  1  0.333  0.667  0.250  1.0
  Al  Al5  1  0.667  0.333  0.750  1.0
[/CIF]
.
The crystal structure described by Zr2Al crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 14-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), and six equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded to six equivalent Zr(1) and five equivalent Al(1) atoms to form a mixture of distorted corner and face-sharing ZrZr6Al5 trigonal bipyramids. Al(1) is bonded in a 11-coordinate geometry to five equivalent Zr(2) and six equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.900
_cell_length_b   4.900
_cell_length_c   5.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.410
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.333  0.667  0.750  1.0
  Zr  Zr3  1  0.667  0.333  0.250  1.0
  Al  Al4  1  0.333  0.667  0.250  1.0
  Al  Al5  1  0.667  0.333  0.750  1.0
[/CIF]
.