L. Reinaudi et al., INCLUSION OF SYMMETRY FOR THE ENHANCED DETERMINATION OF CRYSTALLINE-STRUCTURES FROM POWDER DIFFRACTION DATA USING SIMULATED ANNEALING, Chemical communications, (2), 1998, pp. 255-256
Significant improvements compared with the results obtained by other a
uthors are achieved when space symmetry information obtainable from po
wder diffraction data is applied to the calculation of the TiO2(anatas
e) and TiO2-(rutile) structure; imposing symmetry conditions increases
the number of times that the correct structure is generated in a set
of runs and leads to more accuracy in the atomic positions.