data_NdUB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdUB2
_chemical_formula_sum   'Nd1 U1 B2'
_cell_volume   67.14
_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
  Nd  Nd2  1  0.0  0.0  0.0  1.0
  U  U3  1  0.23  0.23  0.23  1.0
  B  B0  1  0.61  0.61  0.61  1.0
  B  B1  1  0.84  0.84  0.84  1.0

data_NdUB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdUB2
_chemical_formula_sum   'Nd3 U3 B6'
_cell_volume   201.41
_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
  Nd  Nd0  3  0.0  0.0  0.0  1.0
  U  U1  3  0.0  0.0  0.77  1.0
  B  B2  3  0.0  0.0  0.16  1.0
  B  B3  3  0.0  0.0  0.39  1.0

Nd U B B
UNdB2 crystallizes in the trigonal R3m space group. U(1) is bonded in a 10-coordinate geometry to four equivalent Nd(1), three equivalent B(1), and three equivalent B(2) atoms. There is one shorter (2.52 Å) and three longer (2.89 Å) U(1)-Nd(1) bond lengths. All U(1)-B(1) bond lengths are 2.70 Å. All U(1)-B(2) bond lengths are 2.70 Å. Nd(1) is bonded in a distorted single-bond geometry to four equivalent U(1), one B(2), and three equivalent B(1) atoms. The Nd(1)-B(2) bond length is 1.80 Å. All Nd(1)-B(1) bond lengths are 2.70 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted hexagonal planar geometry to three equivalent U(1) and three equivalent Nd(1) atoms. In the second B site, B(2) is bonded in a single-bond geometry to three equivalent U(1) and one Nd(1) atom.