TITLE Molecular CaSO4*2(H2O)

EDGE K 1.0
XANES 6. .05 .3

*AFOLP 1.0
*FOLP 1 1.0

POTENTIALS
*jedes Element bekommt die gleiche ipot Nummer
*	ipot	z	tag
	0	16	S
	1	8	O
	2	1	H
	3	16	S
	4	20	Ca

ATOMS
*x		y		z		ipot
0.00000		0.00000		0.00000		0
-0.21799	0.81968		-1.29771	1
0.21799		0.81968		1.29771		1
1.37892		-0.86986	0.55290		1
-1.37892	-0.86986	-0.55290	1
-1.45953	-1.52378	0.55290		1
1.45953		-1.52378	-0.55290	1
1.42150		1.25917		-1.62605	2
-1.42150	1.25917		1.62605		2
-2.14814	1.57853		1.92306		1
-2.83845	-2.39364	0.00000		3
-2.28325	2.50618		1.69720		2
2.28325		2.70388		1.56665		2
-2.28325	2.70388		-1.56665	2
0.00000		-2.39212	3.26385		4
-1.41695	-3.65282	-1.62605	2
1.41695		-3.65282	1.62605		2
-2.83845	-0.00152	3.26385		4
2.62046		-3.21332	-1.29771	1
-2.62046	-3.21332	1.29771		1
2.14814		3.63153		1.34079		1
-2.14814	3.63153		-1.34079	1
0.69031		-3.97217	1.92306		1
1.42150		3.95088		1.63780		2
-0.21799	4.39038		1.96614		1
0.55520		-4.89982	1.69720		2
2.14814		1.57853		4.60464		1
-0.55520	-5.09752	1.56665		2
0.55520		-5.09752	-1.56665	2
2.28325		2.50618		4.83050		2
-2.83845	5.21158		0.00000		4
-0.69031	-3.97217	4.60464		1
0.00000		5.21006		3.26385		3
-0.69031	-6.02517	1.34079		1
0.69031		-6.02517	-1.34079	1
0.21799		4.39038		4.56156		1
-1.42150	3.95088		4.88990		2
-1.41695	-6.34453	1.63780		2
-1.37892	6.07992		2.71095		1
-0.55520	-4.89982	4.83050		2
1.37892		6.07992		3.81675		1
2.62046		-6.78402	1.96614		1
0.00000		-7.60522	0.00000		4
1.41695		-6.34453	4.88990		2
-2.62046	-6.78402	4.56156		1
-2.83845	-7.60370	3.26385		3
1.45953		-8.47356	2.71095		1
-1.45953	-8.47356	3.81675		1

END