data_LaNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2B
_chemical_formula_sum   'La1 Nb2 B1'
_cell_volume   74.46
_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  0.67  0.67  0.67  1.0
  Nb  Nb2  1  0.34  0.34  0.34  1.0
  Nb  Nb3  1  0.01  0.01  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaNb2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaNb2B
_chemical_formula_sum   'La3 Nb6 B3'
_cell_volume   223.38
_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
  La  La0  3  0.0  0.0  0.33  1.0
  Nb  Nb1  3  0.0  0.0  0.66  1.0
  Nb  Nb2  3  0.0  0.0  0.99  1.0
  B  B3  3  0.0  0.0  0.0  1.0

La Nb Nb B
LaNb2B crystallizes in the trigonal R3m space group. La(1) is bonded in a 10-coordinate geometry to three equivalent Nb(2), four equivalent Nb(1), and three equivalent B(1) atoms. All La(1)-Nb(2) bond lengths are 2.73 Å. There are three shorter (2.73 Å) and one longer (3.82 Å) La(1)-Nb(1) bond length. All La(1)-B(1) bond lengths are 2.73 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to four equivalent La(1) atoms. In the second Nb site, Nb(2) is bonded in a single-bond geometry to three equivalent La(1) and one B(1) atom. The Nb(2)-B(1) bond length is 0.10 Å. B(1) is bonded in a single-bond geometry to three equivalent La(1) and one Nb(2) atom.