data_YAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl2Cu
_chemical_formula_sum   'Y1 Al2 Cu1'
_cell_volume   71.82
_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
  Y  Y3  1  0.0  0.0  0.7  1.0
  Al  Al0  1  0.17  0.0  0.97  1.0
  Al  Al1  1  0.17  0.0  0.44  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_YAl2Cu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   YAl2Cu
_chemical_formula_sum   'Y1 Al2 Cu1'
_cell_volume   71.85
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.7  1.0
  Al  Al1  1  0.17  0.0  0.44  1.0
  Al  Al2  1  0.17  0.0  0.97  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Y Al Al Cu
Y Al Al Cu 0 2 o o o 0 3 o o + 0 1 o o o 1 3 o o + 
YCuAl2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one YCuAl2 cluster. Y(1) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one Al(2) atom. The Y(1)-Al(1) bond length is 2.02 Å. The Y(1)-Al(2) bond length is 2.02 Å. Cu(1) is bonded in a single-bond geometry to one Al(1) atom. The Cu(1)-Al(1) bond length is 0.58 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Y(1) and one Cu(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Y(1) atom.