looking for crystal structure

rupp1 at llnl.gov rupp1 at llnl.gov
Sun Jun 12 18:30:40 EST 1994

> I am interested in the mineralization of bone and am hoping that another news
> reader could provide for me cart. coordinates for calcium hydroxyapatite
> and fluorohydroxyapatite.  My interest lies in conducting calculations which
> will show how atomic replacements will alter the electronic structure of
> these minerals.
>   In advance,  Thanks for your help.
> Patti Grandoni
> pgrandon at umdnj.edu

You might be interested in my program SEXIE (Comp.Phys.Comm & J.Appl.Cryst)
which takes the basic crystallographic input (as listed in one reply you
received) and translates the crystal coordinates in cartesian coordinates
while sorting them into coordination shells and trying to identify the 
geometry. You can get it (and see the manuals whether useful) via anonymous
ftp at oedipus.llnl.gov. Just read the README.1ST and you will find your way.


Bernhard Rupp

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