X-射线理论计算参考强度比法,由于不需自身参考物质而得到广泛应用。然而在实际工作中,有时查不全待测相的晶体数据,如晶体的原子坐标、密度等;而该方法还有不够完善的地方,如所给出的微吸收修正系数表达式不实用,即是其中之一。这都限制了该方法的应用。本文试就克服上述困难谈点体会,意在提出一个解决该问题的思路,供参考。一用已查到的晶体数据推算原子坐标晶体的原子坐标的测定方法在结构分析专著中都有介绍。但是,如果掌握了待测相的一些晶体数据,就可以不经实验而间接推出答案,不仅如此,这还为 X-ray theoretical reference intensity ratio method, due to its own reference material is widely used. However, in actual work, the crystal data of the phase to be measured, such as the atomic coordinates and the density of the crystal phase, are not always available. However, the method is not perfect enough. For example, the expression of the correction coefficient of the micro absorption is impractical, that is, Is one of them. This limits the application of this method. This paper attempts to overcome the above difficulties to talk about experience, intended to propose a solution to the problem, for reference. A has been found using the crystal data to calculate atomic coordinates of the atomic coordinates of the determination method in the structure analysis monographs are introduced. However, if some of the crystal data of the phase to be measured is mastered, the answer can be derived indirectly without experimentation, not only