Unfortunately, on the system I'm using (NCSA Ember SGI Altix UV, NCSA-provided build of 6.0), it doesn't make any difference:
1 Li1 3.0000 1.75250000 0.00000000 19.95682000
2 Li2 3.0000 0.00000000 2.47841000 19.95682000
3 Li3 3.0000 1.75250000 2.47841000 22.43505791
4 Li4 3.0000 0.00000000 0.00000000 22.43505791
5 Li5 3.0000 1.75250000 0.00000000 24.91369495
6 Li6 3.0000 0.00000000 2.47841000 24.91369495
7 Li7 3.0000 5.25750000 0.00000000 19.95682000
8 Li8 3.0000 3.50500000 2.47841000 19.95682000
9 Li9 3.0000 5.25750000 2.47841000 22.43505791
10 Li10 3.0000 3.50500000 0.00000000 22.43505791
11 Li11 3.0000 5.25750000 0.00000000 24.91369495
12 Li12 3.0000 3.50500000 2.47841000 24.91369495
13 H 1.0000 1.75250000 3.68291726 25.94386600
Let me try it with something besides H and I'll let you know if that impacts it at all.
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