[Wien] "Hex2rhomb" produce wrong positions

[王静]

Hi, ALL,
When I use the command “hex2rhomb” to convert the hexagonal to rhombohedral postions, it is found that some atoms are at the same coordinations after the conversion. For example, Atom A (0, 0, 0) and B (1/3, 2/3, 2/3) are at different position (space group P3M1, No. 156). When hex2rhomb is executed, they are both in (0, 0, 0). Since they are different atoms for A and B, I wonder there is something wrong. Could anyone provide some suggestion? Thanks very much!


	

                 Wang Jing
　　　　　　　　wangjingjing at ciac.jl.cn
　　　　　　　　　　2012-05-13