data_YAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl2
_chemical_formula_sum   'Y4 Al8'
_cell_volume   344.54
_cell_formula_units_Z   4
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  Y8  1  0.51  0.0  0.51  1.0
  Y  Y9  1  0.0  0.51  0.51  1.0
  Y  Y10  1  0.0  0.0  0.0  1.0
  Y  Y11  1  0.51  0.51  0.0  1.0
  Al  Al0  1  0.75  0.26  0.26  1.0
  Al  Al1  1  0.26  0.75  0.75  1.0
  Al  Al2  1  0.26  0.26  0.75  1.0
  Al  Al3  1  0.75  0.75  0.26  1.0
  Al  Al4  1  0.26  0.75  0.26  1.0
  Al  Al5  1  0.75  0.26  0.75  1.0
  Al  Al6  1  0.75  0.75  0.75  1.0
  Al  Al7  1  0.26  0.26  0.26  1.0

data_YAl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YAl2
_chemical_formula_sum   'Y12 Al24'
_cell_volume   1033.61
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.17  0.34  0.34  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Al  Al2  9  0.0  0.5  0.25  1.0
  Al  Al3  9  0.17  0.34  0.09  1.0
  Al  Al4  3  0.0  0.0  0.26  1.0
  Al  Al5  3  0.0  0.0  0.75  1.0

Y Y Y Y Al Al Al Al Al Al Al Al
Al2Y is Fluorite structured and crystallizes in the trigonal R3 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a body-centered cubic geometry to one Al(3), one Al(4), three equivalent Al(1), and three equivalent Al(2) atoms. The Y(1)-Al(3) bond length is 3.01 Å. The Y(1)-Al(4) bond length is 3.05 Å. There are a spread of Y(1)-Al(1) bond distances ranging from 3.01-3.05 Å. There are a spread of Y(1)-Al(2) bond distances ranging from 2.98-3.05 Å. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to one Al(3), one Al(4), three equivalent Al(1), and three equivalent Al(2) atoms. The Y(2)-Al(3) bond length is 2.98 Å. The Y(2)-Al(4) bond length is 3.11 Å. All Y(2)-Al(1) bond lengths are 3.10 Å. All Y(2)-Al(2) bond lengths are 3.05 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing AlY4 tetrahedra. In the second Al site, Al(2) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing AlY4 tetrahedra. In the third Al site, Al(3) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing AlY4 tetrahedra. In the fourth Al site, Al(4) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing AlY4 tetrahedra.