data_Y2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2AlB
_chemical_formula_sum   'Y2 Al1 B1'
_cell_volume   80.64
_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  Y2  1  0.6  0.6  0.64  1.0
  Y  Y3  1  0.6  0.6  0.24  1.0
  Al  Al0  1  0.0  0.0  0.94  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Y2AlB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2AlB
_chemical_formula_sum   'Y4 Al2 B2'
_cell_volume   161.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.1  0.5  0.24  1.0
  Y  Y1  2  0.1  0.5  0.64  1.0
  Al  Al2  2  0.0  0.0  0.94  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Y Y Al B
Y Y Al B 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o + + 0 3 + o + 0 3 + + + 0 0 + o o 0 0 o + o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o + - 1 2 + o - 1 2 + + - 1 1 + o o 1 1 o + o 2 3 o o + 
Y2AlB crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to one Y(2), four equivalent Y(1), and four equivalent Al(1) atoms. The Y(1)-Y(2) bond length is 3.18 Å. All Y(1)-Y(1) bond lengths are 3.20 Å. There are a spread of Y(1)-Al(1) bond distances ranging from 2.97-3.59 Å. In the second Y site, Y(2) is bonded in a 3-coordinate geometry to one Y(1) and three equivalent B(1) atoms. There is one shorter (2.62 Å) and two longer (2.98 Å) Y(2)-B(1) bond lengths. Al(1) is bonded in a single-bond geometry to four equivalent Y(1) and one B(1) atom. The Al(1)-B(1) bond length is 0.46 Å. B(1) is bonded in a single-bond geometry to three equivalent Y(2) and one Al(1) atom.