Item _atom_site.B_iso_or_equiv

Description

              Isotropic temperature factor parameter, or equivalent isotropic
               temperature factor, B~equiv~, calculated from anisotropic
               temperature factor parameters.

               B~equiv~ = (1/3) sum~i~[sum~j~(B~ij~ A~i~ A~j~ a*~i~ a*~j~)] 

               A     = the real space cell lengths
               a*    = the reciprocal space cell lengths
               B~ij~ = 8 pi^2^ U~ij~

               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,
                    775-776.

               The IUCr Commission on Nomenclature recommends against the use
               of B for reporting atomic displacement parameters. U, being
               directly proportional to B, is preferred.

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