data_YAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlNi
_chemical_formula_sum   'Y3 Al3 Ni3'
_cell_volume   179.35
_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
  Y  Y6  1  0.29  0.9  0.4  1.0
  Y  Y7  1  0.0  0.79  0.4  1.0
  Y  Y8  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.23  0.07  0.0  1.0
  Al  Al1  1  0.51  0.62  0.0  1.0
  Al  Al2  1  0.54  0.0  0.0  1.0
  Ni  Ni3  1  0.44  0.43  0.4  1.0
  Ni  Ni4  1  0.73  0.26  0.4  1.0
  Ni  Ni5  1  0.12  0.0  0.4  1.0

data_YAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlNi
_chemical_formula_sum   'Y3 Al3 Ni3'
_cell_volume   179.35
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.4  0.0  0.79  1.0
  Y  Y2  1  0.4  0.29  0.9  1.0
  Al  Al3  1  -0.0  0.23  0.07  1.0
  Al  Al4  1  -0.0  0.51  0.62  1.0
  Al  Al5  1  -0.0  0.54  0.0  1.0
  Ni  Ni6  1  0.4  0.12  0.0  1.0
  Ni  Ni7  1  0.4  0.44  0.43  1.0
  Ni  Ni8  1  0.4  0.73  0.26  1.0

Y Y Y Al Al Al Ni Ni Ni
Y Y Y Al Al Al Ni Ni Ni 0 1 o o o 0 8 o + o 0 5 o + o 0 7 o + o 1 8 o + o 1 7 - o o 2 3 o o o 3 5 o o o 3 6 o o o 4 5 o + o 4 6 o o o 5 7 o o o 6 8 o o o 6 7 o o o 
YNiAl crystallizes in the triclinic P1 space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted single-bond geometry to one Ni(2), one Ni(3), and two equivalent Al(3) atoms. The Y(1)-Ni(2) bond length is 2.67 Å. The Y(1)-Ni(3) bond length is 1.54 Å. There is one shorter (2.42 Å) and one longer (3.24 Å) Y(1)-Al(3) bond length. In the second Y site, Y(2) is bonded in a single-bond geometry to one Ni(2) and one Ni(3) atom. The Y(2)-Ni(2) bond length is 3.06 Å. The Y(2)-Ni(3) bond length is 1.18 Å. In the third Y site, Y(3) is bonded in a distorted single-bond geometry to one Al(1) and one Al(3) atom. The Y(3)-Al(1) bond length is 1.34 Å. The Y(3)-Al(3) bond length is 3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Al(2) atom. The Ni(1)-Al(2) bond length is 2.20 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one Al(3) atom. The Ni(2)-Al(3) bond length is 2.43 Å. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to one Y(1) and one Y(2) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Y(3) and one Al(3) atom. The Al(1)-Al(3) bond length is 2.32 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Ni(1) and one Al(3) atom. The Al(2)-Al(3) bond length is 2.40 Å. In the third Al site, Al(3) is bonded in a 6-coordinate geometry to one Y(3), two equivalent Y(1), one Ni(2), one Al(1), and one Al(2) atom.