data_La2YAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2YAl
_chemical_formula_sum   'La2 Y1 Al1'
_cell_volume   125.98
_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
  La  La1  1  0.86  0.86  0.93  1.0
  La  La2  1  0.86  0.86  0.17  1.0
  Y  Y3  1  0.0  0.0  0.55  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_La2YAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2YAl
_chemical_formula_sum   'La4 Y2 Al2'
_cell_volume   251.95
_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
  La  La0  2  0.36  0.5  0.17  1.0
  La  La1  2  0.36  0.5  0.93  1.0
  Y  Y2  2  0.0  0.0  0.55  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

La La Y Al
La La Y Al 0 3 + + + 0 2 + + o 1 3 + + o 1 2 + + o 2 2 + o o 2 2 o + o 2 3 o o + 
La2YAl crystallizes in the monoclinic Cm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a single-bond geometry to one Y(1) and one Al(1) atom. The La(1)-Y(1) bond length is 3.54 Å. The La(1)-Al(1) bond length is 0.96 Å. In the second La site, La(2) is bonded in a single-bond geometry to one Y(1) and one Al(1) atom. The La(2)-Y(1) bond length is 3.54 Å. The La(2)-Al(1) bond length is 1.73 Å. Y(1) is bonded to one La(1), one La(2), and four equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing YLa2Y4 octahedra. The corner-sharing octahedra are not tilted. All Y(1)-Y(1) bond lengths are 3.72 Å. Al(1) is bonded in a distorted water-like geometry to one La(1) and one La(2) atom.