data_Nb3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   13.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3B
_chemical_formula_sum   'Nb18 B6'
_cell_volume   364.23
_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  0.78  0.36  1.0
  Nb  Nb7  1  0.66  0.45  0.36  1.0
  Nb  Nb8  1  0.34  0.45  0.36  1.0
  Nb  Nb9  1  0.8  0.07  0.09  1.0
  Nb  Nb10  1  0.14  0.39  0.09  1.0
  Nb  Nb11  1  0.46  0.39  0.09  1.0
  Nb  Nb12  1  0.8  0.22  0.62  1.0
  Nb  Nb13  1  0.4  0.81  0.62  1.0
  Nb  Nb14  1  0.19  0.81  0.62  1.0
  Nb  Nb15  1  0.8  0.22  0.1  1.0
  Nb  Nb16  1  0.4  0.81  0.1  1.0
  Nb  Nb17  1  0.19  0.81  0.1  1.0
  Nb  Nb18  1  0.0  0.62  0.83  1.0
  Nb  Nb19  1  0.39  0.03  0.83  1.0
  Nb  Nb20  1  0.61  0.03  0.83  1.0
  Nb  Nb21  1  0.0  0.62  0.35  1.0
  Nb  Nb22  1  0.39  0.03  0.35  1.0
  Nb  Nb23  1  0.61  0.03  0.35  1.0
  B  B0  1  0.0  0.0  0.36  1.0
  B  B1  1  0.0  0.0  0.09  1.0
  B  B2  1  0.8  0.61  0.33  1.0
  B  B3  1  0.8  0.61  0.85  1.0
  B  B4  1  0.0  0.23  0.6  1.0
  B  B5  1  0.0  0.23  0.12  1.0

data_Nb3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   13.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3B
_chemical_formula_sum   'Nb18 B6'
_cell_volume   364.23
_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  0.62  0.35  1.0
  Nb  Nb1  1  0.0  0.62  0.83  1.0
  Nb  Nb2  1  0.0  0.78  0.36  1.0
  Nb  Nb3  1  0.14  0.39  0.09  1.0
  Nb  Nb4  1  0.19  0.81  0.1  1.0
  Nb  Nb5  1  0.19  0.81  0.62  1.0
  Nb  Nb6  1  0.34  0.45  0.36  1.0
  Nb  Nb7  1  0.39  0.03  0.35  1.0
  Nb  Nb8  1  0.39  0.03  0.83  1.0
  Nb  Nb9  1  0.4  0.81  0.1  1.0
  Nb  Nb10  1  0.4  0.81  0.62  1.0
  Nb  Nb11  1  0.46  0.39  0.09  1.0
  Nb  Nb12  1  0.61  0.03  0.35  1.0
  Nb  Nb13  1  0.61  0.03  0.83  1.0
  Nb  Nb14  1  0.66  0.45  0.36  1.0
  Nb  Nb15  1  0.8  0.07  0.09  1.0
  Nb  Nb16  1  0.8  0.22  0.1  1.0
  Nb  Nb17  1  0.8  0.22  0.62  1.0
  B  B18  1  0.0  0.0  0.09  1.0
  B  B19  1  0.0  0.0  0.36  1.0
  B  B20  1  0.0  0.23  0.12  1.0
  B  B21  1  0.0  0.23  0.6  1.0
  B  B22  1  0.8  0.61  0.33  1.0
  B  B23  1  0.8  0.61  0.85  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb B B B B B B
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb B B B B B B 0 15 o o o 0 18 o + o 0 20 - o o 1 20 o o o 1 2 o o o 3 9 o o o 3 19 + o o 3 23 + o o 4 23 o o o 4 5 o o o 6 22 + o o 7 8 o o o 9 23 + o o 10 11 o o o 12 21 - o o 13 14 o o o 15 20 - o o 16 17 o o o 19 23 o o o 