Models of the crystal lattice of minerals of general formula of A(m)C(n): m,n = 1,2: A = Li, K, Na, Mg, Ca, Mn, Cu, Zn, Sr, Cd, Ba, Hg, Pb, Cs, and Rb; C = Be, O, F, S, Cl, Br, and I; as a mathematical function of their structure have been constructed. Two elucidations of molecular structure have been used: molecular graph (vertexes are atoms, i.e., Li, Na, K, etc.) and graph of atomic orbitals, GAO (vertexes are atomic orbitals, i.e., 1s(2), 2p(5), 3d(10), etc). Statistical characteristics of the GAO-based models are better. (c) 2006 Elsevier B.V. All rights reserved.