NiO
4.17  #taken from 9x9x9 with sigma=0.2 ismear=2
 +0.0000000000  +0.5000000000  +0.5000000000 
 +0.5000000000  +0.0000000000  +0.5000000000 
 +0.5000000000  +0.5000000000  +0.0000000000 
Ni O
 1 1
Direct
 +0.0000000000  +0.0000000000  +0.0000000000 
 +0.5000000000  +0.5000000000  +0.5000000000