The material described by Ni5Al3 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(2), four equivalent Ni(3), and four equivalent Al(2) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(1)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Al6Ni6 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, and faces with four equivalent Ni(2)Al6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Ni(1), four equivalent Ni(3), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted NiAl6Ni6 cuboctahedra that share corners with twelve equivalent Ni(2)Al6Ni6 cuboctahedra, edges with four equivalent Ni(1)Al4Ni8 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, and faces with six equivalent Ni(2)Al6Ni6 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a body-centered cubic geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Al3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.725
_cell_length_b   4.943
_cell_length_c   4.943
_cell_angle_alpha   96.931
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.372
_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
  Al  Al0  1  0.000  0.500  0.500  1.0
  Al  Al1  1  0.500  0.221  0.779  1.0
  Al  Al2  1  0.500  0.779  0.221  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.276  0.276  1.0
  Ni  Ni7  1  0.500  0.724  0.724  1.0
[/CIF]
.
The material described by Ni5Al3 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(2), four equivalent Ni(3), and four equivalent Al(2) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(1)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Al6Ni6 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, and faces with four equivalent Ni(2)Al6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Ni(1), four equivalent Ni(3), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted NiAl6Ni6 cuboctahedra that share corners with twelve equivalent Ni(2)Al6Ni6 cuboctahedra, edges with four equivalent Ni(1)Al4Ni8 cuboctahedra, faces with two equivalent Ni(1)Al4Ni8 cuboctahedra, and faces with six equivalent Ni(2)Al6Ni6 cuboctahedra. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a body-centered cubic geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Al3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.725
_cell_length_b   4.943
_cell_length_c   4.943
_cell_angle_alpha   96.931
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.372
_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
  Al  Al0  1  0.000  0.500  0.500  1.0
  Al  Al1  1  0.500  0.221  0.779  1.0
  Al  Al2  1  0.500  0.779  0.221  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.276  0.276  1.0
  Ni  Ni7  1  0.500  0.724  0.724  1.0
[/CIF]
.