The compound described by Ni3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight Ni(1,1) and four equivalent Al(1) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra; corners with fourteen equivalent Ni(1)Al4Ni8 cuboctahedra; edges with six equivalent Al(1)Ni12 cuboctahedra; edges with twelve Ni(1,1)Al4Ni8 cuboctahedra; faces with four equivalent Al(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Al4Ni8 cuboctahedra. In the second Ni site, Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Al(1) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Al4Ni8 cuboctahedra; edges with six equivalent Al(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Al4Ni8 cuboctahedra; faces with four equivalent Al(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Al4Ni8 cuboctahedra. Al(1) is bonded to twelve Ni(1,1) atoms to form AlNi12 cuboctahedra that share corners with six equivalent Al(1)Ni12 cuboctahedra; corners with twelve Ni(1,1)Al4Ni8 cuboctahedra; edges with eighteen Ni(1,1)Al4Ni8 cuboctahedra; faces with eight equivalent Al(1)Ni12 cuboctahedra; and faces with twelve Ni(1,1)Al4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_AlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   5.009
_cell_length_c   4.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   87.793
_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
  Al  Al0  1  0.333  0.667  0.750  1.0
  Al  Al1  1  0.667  0.333  0.250  1.0
  Ni  Ni2  1  0.164  0.329  0.250  1.0
  Ni  Ni3  1  0.671  0.836  0.250  1.0
  Ni  Ni4  1  0.164  0.836  0.250  1.0
  Ni  Ni5  1  0.836  0.671  0.750  1.0
  Ni  Ni6  1  0.329  0.164  0.750  1.0
  Ni  Ni7  1  0.836  0.164  0.750  1.0
[/CIF]
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The compound described by Ni3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight Ni(1,1) and four equivalent Al(1) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra; corners with fourteen equivalent Ni(1)Al4Ni8 cuboctahedra; edges with six equivalent Al(1)Ni12 cuboctahedra; edges with twelve Ni(1,1)Al4Ni8 cuboctahedra; faces with four equivalent Al(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Al4Ni8 cuboctahedra. In the second Ni site, Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Al(1) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Al4Ni8 cuboctahedra; edges with six equivalent Al(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Al4Ni8 cuboctahedra; faces with four equivalent Al(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Al4Ni8 cuboctahedra. Al(1) is bonded to twelve Ni(1,1) atoms to form AlNi12 cuboctahedra that share corners with six equivalent Al(1)Ni12 cuboctahedra; corners with twelve Ni(1,1)Al4Ni8 cuboctahedra; edges with eighteen Ni(1,1)Al4Ni8 cuboctahedra; faces with eight equivalent Al(1)Ni12 cuboctahedra; and faces with twelve Ni(1,1)Al4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_AlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   5.009
_cell_length_c   4.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   87.793
_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
  Al  Al0  1  0.333  0.667  0.750  1.0
  Al  Al1  1  0.667  0.333  0.250  1.0
  Ni  Ni2  1  0.164  0.329  0.250  1.0
  Ni  Ni3  1  0.671  0.836  0.250  1.0
  Ni  Ni4  1  0.164  0.836  0.250  1.0
  Ni  Ni5  1  0.836  0.671  0.750  1.0
  Ni  Ni6  1  0.329  0.164  0.750  1.0
  Ni  Ni7  1  0.836  0.164  0.750  1.0
[/CIF]
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