Irvin,

With GSAS discrete D2 molecules can be modeled using rigid body
constraints:
http://www.ccp14.ac.uk/solution/gsas/rigid_bodies_gsas.html
http://www.ccp14.ac.uk/ccp/web-mirrors/ian-swainson/fireside_fuide_to_ri
gid_bodies.pdf

If the molecules are rotationally disordered you might try special form
factors (like spherical shell one implemented in Fullprof)
http://www.ill.fr/dif/Soft/fp/index.html

In the extreme case of disorder you may also try to model continuous
distribution of scattering density with Maximum Entropy Method (for
example with Rietan+Prima)
http://homepage.mac.com/fujioizumi/rietan/angle_dispersive/angle_dispers
ive.html

Cheers,
Max


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