HAP coordinates

lthomas at iastate.edu lthomas at iastate.edu
Sun Jun 12 20:21:45 EST 1994


The refrence is Kay, Young and Posner, Nature,204,1050, 1964.
The structure was also done by neutron diffraction by Posner, Perloff 
and Diorio, Acta Cryst. 11, 308, 1958.
The cell parameters are a, b=9.43, c=6.88, SG P63/m.  
The atom parameters for the unique atoms are, (xyz  only)
Atom      x		y		z
O1	0.329		0.484		0.250
O2	0.589		0.466		0.250
O3	0.348		0.259		0.073
P	0.400		0.369		0.250
Ca1	0.333		0.667		0.000
Ca2	0.246		0.993		0.250
O(hydroxyl)
	0.0		0.0		0.250
H	0.0		0.0		0.06

The hydrogen is from the neutron data.  All values are from the Nature
paper.  The paper also lists all of the temp. factors both isotropic and 
anisotropic.  I hope this helps.  I have been using the structure for 
some molecular modeling calcuations. So I knew the refrence well.

Len Thomas 

-- 
Len Thomas
lthomas at iastate.edu




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