If you are using Channel5 you can create your own .cry files in "Twist" using atomic positions from .cif, in fresh AzTec you can upload .cif directly. I believe other manufacturers than Oxford also have to have the possibility to add your own data.
.cif for molybdenium can be found here for example: crystallography.net/cod/1534907.html
Also I have to say, that you may have problems distinguishing cubic iron from cubic molibdenium lattice because the method is not really sensitive to the differences in cell parameters and diffraction patterns will be really close to each other