A straightforward, preliminary, substitution scheme based on the high-symmetry structure with B at (4a) and N at (4f) resulted in energetically unfavorable configuration due to the presence of B-B and N-N bonds. The description of the structure in a lower symmetry space group P6 3 mc , No. 186 (the same space group as that of wBN) was then carried out resulting in four 2-fold atomic positions (2a) and (2b) as shown in the 2 nd data column of Table . As a result, the same cohesive energy and close lattice parameters were found for this structure template, which now allows substitutional sites to be occupied by B and N, avoiding unfavorable bonds between atoms of the same chemical nature. The obtained BN structure with 4 formula units (Z) in the unit cell is shown in Fig. ; the structure parameters are given in Table ; the only interatomic distance is d(B-N) = 1.56 Å. This distance is larger than the d(C-C) distance in C 8 due to the larger radius of the B atom (0.83 Å) compared to the C atom (0.77 Å); note that r(N) = 0.75 Å. Like C 8 , the resulting 4H BN belongs to space group P6 3 mc and cfc topology.