data_UAl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UAl2Sb
_chemical_formula_sum   'U1 Al2 Sb1'
_cell_volume   88.14
_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
  U  U3  1  0.53  0.53  0.53  1.0
  Al  Al0  1  0.77  0.77  0.77  1.0
  Al  Al1  1  0.3  0.3  0.3  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_UAl2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   UAl2Sb
_chemical_formula_sum   'U3 Al6 Sb3'
_cell_volume   264.41
_cell_formula_units_Z   3
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
  U  U0  3  0.0  0.0  0.47  1.0
  Al  Al1  3  0.0  0.0  0.23  1.0
  Al  Al2  3  0.0  0.0  0.7  1.0
  Sb  Sb3  3  0.0  0.0  -0.0  1.0

U Al Al Sb
UAl2Sb is Heusler structured and crystallizes in the trigonal R3m space group. U(1) is bonded in a 11-coordinate geometry to four equivalent Al(1), four equivalent Al(2), and three equivalent Sb(1) atoms. There is one shorter (2.86 Å) and three longer (3.13 Å) U(1)-Al(1) bond lengths. There is one shorter (2.86 Å) and three longer (3.13 Å) U(1)-Al(2) bond lengths. All U(1)-Sb(1) bond lengths are 3.32 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a body-centered cubic geometry to four equivalent U(1) and four equivalent Sb(1) atoms. There is one shorter (2.86 Å) and three longer (3.13 Å) Al(1)-Sb(1) bond lengths. In the second Al site, Al(2) is bonded to four equivalent U(1) and three equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing AlU4Sb3 hexagonal pyramids. All Al(2)-Sb(1) bond lengths are 2.92 Å. Sb(1) is bonded in a 10-coordinate geometry to three equivalent U(1), three equivalent Al(2), and four equivalent Al(1) atoms.