 H O Ca
   1.0
     3.5526984900000000    0.0000000000000000    0.0000000000000000
    -1.7763492400000001    3.0767271400000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    4.7453691100000004
 H O Ca
   2   2   1
Direct
   0.6666666700000000  0.3333333300000000  0.4469008000000000
   0.3333333300000000  0.6666666700000000  0.5530992000000000
   0.6666666700000000  0.3333333300000000  0.2407211700000000
   0.3333333300000000  0.6666666700000000  0.7592788300000000
   0.0000000000000000  0.0000000000000000  0.0000000000000000