POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns

作者：Werner Kraus, Gert Nolze · 发表于：Journal of Applied Crystallography · 年份：1996 · DOI：10.1107/s0021889895014920 · 被引用次数：2180 · 研究领域：X-ray Diffraction in Crystallography、Powder Metallurgy Techniques and Materials、Advanced ceramic materials synthesis

The main component of this program is a simultaneous representation of the unit cell and the calculated powder pattern. It allows the manipulation of the crystal structure by moving selected atoms of the asymmetric unit. The resulting powder pattern can be directly compared to experimental data in order to obtain reliable starting values for further computations in refinement programs.