Na Cl
 1.0
3.958104 0.000000 0.000000
0.000000 3.958104 0.000000
0.000000 0.000000 3.958104
Cl Na
1 1
direct
 0.5000000000 0.5000000000 0.5000000000
 0.0000000000 0.0000000000 0.0000000000
