data_Nb2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   147.87
_cell_angle_beta   129.42
_cell_angle_gamma   61.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BMo
_chemical_formula_sum   'Nb2 B1 Mo1'
_cell_volume   60.58
_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
  Nb  Nb2  1  0.0  0.0  0.01  1.0
  Nb  Nb3  1  0.47  0.0  0.91  1.0
  B  B0  1  0.0  0.0  0.61  1.0
  Mo  Mo1  1  0.0  0.26  0.6  1.0

data_Nb2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.53
_cell_length_c   5.3
_cell_angle_alpha   115.29
_cell_angle_beta   106.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BMo
_chemical_formula_sum   'Nb2 B1 Mo1'
_cell_volume   60.58
_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
  Nb  Nb0  1  0.55  0.09  0.55  1.0
  Nb  Nb1  1  0.99  0.99  0.99  1.0
  B  B2  1  0.39  0.39  0.39  1.0
  Mo  Mo3  1  0.4  0.66  0.66  1.0

Nb Nb B Mo
Nb2MoB crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one B(1) atom. There is one shorter (2.10 Å) and one longer (2.37 Å) Nb(1)-Mo(1) bond length. The Nb(1)-B(1) bond length is 2.12 Å. In the second Nb site, Nb(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one B(1) atom. The Nb(2)-Mo(1) bond length is 2.31 Å. The Nb(2)-B(1) bond length is 1.91 Å. Mo(1) is bonded in a 4-coordinate geometry to one Nb(2), two equivalent Nb(1), and one B(1) atom. The Mo(1)-B(1) bond length is 1.43 Å. B(1) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(2), and one Mo(1) atom.