Formulas and Transformations

Many of the formulas in this appendix can also be found in Chapter 1 but are repeated here for easier reference. 

Cell reference system (CRS) a, b, c cell edges a,0,y, be angle, ac angle, ab angle o, o column vector of fractional coordinates of atom i in the reference molecule (denoted by 0)  

Orthogonal reference system (ORS) y axis and xy plane coincident with CRS jf, 0 vector of coordinates for atom / in reference molecule  

Space group symmetry operations for each operator, matrix M and vector t such that  

Interatomic distances the distance between atom / in molecule / and atom k in molecule m is given by  

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