data_UAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UAl2B
_chemical_formula_sum   'U1 Al2 B1'
_cell_volume   65.17
_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  0.19  0.19  0.19  1.0
  Al  Al0  1  0.6  0.6  0.6  1.0
  Al  Al1  1  0.79  0.79  0.79  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_UAl2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   UAl2B
_chemical_formula_sum   'U3 Al6 B3'
_cell_volume   195.5
_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  0.81  1.0
  Al  Al1  3  0.0  0.0  0.21  1.0
  Al  Al2  3  0.0  0.0  0.4  1.0
  B  B3  3  0.0  0.0  0.0  1.0

U Al Al B
UAl2B crystallizes in the trigonal R3m space group. U(1) is bonded in a distorted single-bond geometry to three equivalent Al(1), three equivalent Al(2), and one B(1) atom. All U(1)-Al(1) bond lengths are 2.72 Å. All U(1)-Al(2) bond lengths are 2.72 Å. The U(1)-B(1) bond length is 2.15 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 7-coordinate geometry to three equivalent U(1), one Al(2), and three equivalent B(1) atoms. The Al(1)-Al(2) bond length is 2.15 Å. All Al(1)-B(1) bond lengths are 2.72 Å. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to three equivalent U(1), one Al(1), and one B(1) atom. The Al(2)-B(1) bond length is 2.31 Å. B(1) is bonded in a distorted linear geometry to one U(1), one Al(2), and three equivalent Al(1) atoms.