The material structure described by Ni3Al2 crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to four equivalent Ni(4) and four equivalent Al(1) atoms. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to four equivalent Al(1) and four equivalent Al(2) atoms. In the third Ni site, Ni(3) is bonded in a body-centered cubic geometry to eight equivalent Al(2) atoms. In the fourth Ni site, Ni(4) is bonded in a 10-coordinate geometry to eight equivalent Ni(1) and two equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to one Ni(4), four equivalent Ni(1), and four equivalent Ni(2) atoms. In the second Al site, Al(2) is bonded in a body-centered cubic geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Al2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.869
_cell_length_b   2.869
_cell_length_c   13.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.437
_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  0.500  0.500  0.191  1.0
  Al  Al1  1  0.500  0.500  0.398  1.0
  Al  Al2  1  0.500  0.500  0.602  1.0
  Al  Al3  1  0.500  0.500  0.809  1.0
  Ni  Ni4  1  0.000  0.000  0.904  1.0
  Ni  Ni5  1  0.000  0.000  0.096  1.0
  Ni  Ni6  1  0.000  0.000  0.295  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  Ni  Ni8  1  0.000  0.000  0.705  1.0
  Ni  Ni9  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Ni3Al2 crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to four equivalent Ni(4) and four equivalent Al(1) atoms. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to four equivalent Al(1) and four equivalent Al(2) atoms. In the third Ni site, Ni(3) is bonded in a body-centered cubic geometry to eight equivalent Al(2) atoms. In the fourth Ni site, Ni(4) is bonded in a 10-coordinate geometry to eight equivalent Ni(1) and two equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to one Ni(4), four equivalent Ni(1), and four equivalent Ni(2) atoms. In the second Al site, Al(2) is bonded in a body-centered cubic geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Al2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.869
_cell_length_b   2.869
_cell_length_c   13.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.437
_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  0.500  0.500  0.191  1.0
  Al  Al1  1  0.500  0.500  0.398  1.0
  Al  Al2  1  0.500  0.500  0.602  1.0
  Al  Al3  1  0.500  0.500  0.809  1.0
  Ni  Ni4  1  0.000  0.000  0.904  1.0
  Ni  Ni5  1  0.000  0.000  0.096  1.0
  Ni  Ni6  1  0.000  0.000  0.295  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  Ni  Ni8  1  0.000  0.000  0.705  1.0
  Ni  Ni9  1  0.500  0.500  0.000  1.0
[/CIF]
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