data_NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB
_chemical_formula_sum   'Nb6 B6'
_cell_volume   165.48
_cell_formula_units_Z   6
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  Nb6  1  0.0  0.0  0.05  1.0
  Nb  Nb7  1  0.0  0.0  0.5  1.0
  Nb  Nb8  1  0.0  0.25  0.18  1.0
  Nb  Nb9  1  0.0  0.25  0.13  1.0
  Nb  Nb10  1  0.95  0.13  0.42  1.0
  Nb  Nb11  1  0.95  0.13  0.36  1.0
  B  B0  1  0.0  0.0  0.82  1.0
  B  B1  1  0.0  0.0  0.73  1.0
  B  B2  1  0.0  0.25  0.94  1.0
  B  B3  1  0.0  0.25  0.31  1.0
  B  B4  1  0.95  0.13  0.24  1.0
  B  B5  1  0.95  0.13  0.6  1.0

data_NbB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB
_chemical_formula_sum   'Nb6 B6'
_cell_volume   165.48
_cell_formula_units_Z   6
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  0.0  0.0  0.05  1.0
  Nb  Nb1  1  0.0  0.0  0.5  1.0
  Nb  Nb2  1  0.0  0.25  0.13  1.0
  Nb  Nb3  1  0.0  0.25  0.18  1.0
  Nb  Nb4  1  0.95  0.13  0.36  1.0
  Nb  Nb5  1  0.95  0.13  0.42  1.0
  B  B6  1  0.0  0.0  0.73  1.0
  B  B7  1  0.0  0.0  0.82  1.0
  B  B8  1  0.0  0.25  0.31  1.0
  B  B9  1  0.0  0.25  0.94  1.0
  B  B10  1  0.95  0.13  0.24  1.0
  B  B11  1  0.95  0.13  0.6  1.0

Nb Nb Nb Nb Nb Nb B B B B B B
Nb Nb Nb Nb Nb Nb B B B B B B 0 3 o o o 0 8 o o - 1 4 - o o 1 11 - o o 2 10 - o o 2 3 o o o 4 5 o o o 5 9 + o o 6 7 o o o 6 8 o o o 7 11 - o o 