data_AlSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   2.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiNi
_chemical_formula_sum   'Al3 Si3 Ni3'
_cell_volume   133.32
_cell_formula_units_Z   3
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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.37  0.0  1.0
  Al  Al2  1  0.79  0.19  0.0  1.0
  Si  Si6  1  0.38  0.0  0.0  1.0
  Si  Si7  1  0.81  0.06  0.0  1.0
  Si  Si8  1  0.6  0.5  0.0  1.0
  Ni  Ni3  1  0.23  0.0  0.34  1.0
  Ni  Ni4  1  0.88  0.67  0.34  1.0
  Ni  Ni5  1  0.67  0.9  0.34  1.0

data_AlSiNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   7.58
_cell_length_c   7.58
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiNi
_chemical_formula_sum   'Al3 Si3 Ni3'
_cell_volume   133.32
_cell_formula_units_Z   3
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  -0.0  0.79  0.19  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.0  0.37  1.0
  Si  Si3  1  -0.0  0.38  0.0  1.0
  Si  Si4  1  -0.0  0.81  0.06  1.0
  Si  Si5  1  0.0  0.6  0.5  1.0
  Ni  Ni6  1  0.34  0.23  0.0  1.0
  Ni  Ni7  1  0.34  0.67  0.9  1.0
  Ni  Ni8  1  0.34  0.88  0.67  1.0

Al Al Al Si Si Si Ni Ni Ni
NiAl(Si) crystallizes in the triclinic P1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Al(1) and two equivalent Si(1) atoms. The Ni(1)-Al(1) bond length is 1.99 Å. There is one shorter (1.47 Å) and one longer (2.11 Å) Ni(1)-Si(1) bond length. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and two equivalent Si(3) atoms. The Ni(2)-Al(1) bond length is 2.41 Å. The Ni(2)-Al(2) bond length is 2.91 Å. There is one shorter (2.11 Å) and one longer (2.59 Å) Ni(2)-Si(3) bond length. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one Si(2) and one Si(3) atom. The Ni(3)-Si(2) bond length is 1.49 Å. The Ni(3)-Si(3) bond length is 2.93 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(2), and one Si(2) atom. The Al(1)-Si(2) bond length is 1.75 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Ni(2) and one Al(3) atom. The Al(2)-Al(3) bond length is 1.52 Å. In the third Al site, Al(3) is bonded in a single-bond geometry to one Al(2), one Si(1), and one Si(2) atom. The Al(3)-Si(1) bond length is 2.65 Å. The Al(3)-Si(2) bond length is 1.01 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one Al(3) atom. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to one Ni(3), one Al(1), and one Al(3) atom. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Ni(3), two equivalent Ni(2), and two equivalent Si(3) atoms. Both Si(3)-Si(3) bond lengths are 2.68 Å.