data_NbFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   3.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeB
_chemical_formula_sum   'Nb1 Fe1 B1'
_cell_volume   37.31
_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  0.33  0.33  0.33  1.0
  Fe  Fe1  1  0.98  0.98  0.98  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbFeB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbFeB
_chemical_formula_sum   'Nb3 Fe3 B3'
_cell_volume   111.93
_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
  Nb  Nb0  3  0.0  0.0  0.67  1.0
  Fe  Fe1  3  0.0  0.0  0.02  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Nb Fe B
Nb Fe B 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 + + + 
FeNbB crystallizes in the trigonal R3m space group. Nb(1) is bonded to three equivalent Fe(1) and four equivalent B(1) atoms to form a mixture of corner and edge-sharing NbFe3B4 hexagonal pyramids. All Nb(1)-Fe(1) bond lengths are 2.17 Å. There are three shorter (2.17 Å) and one longer (3.00 Å) Nb(1)-B(1) bond length. Fe(1) is bonded in a single-bond geometry to three equivalent Nb(1) and one B(1) atom. The Fe(1)-B(1) bond length is 0.20 Å. B(1) is bonded in a single-bond geometry to four equivalent Nb(1) and one Fe(1) atom.