P   LATTICE,NONEQUIV.ATOMS   3   86 P42/n                                      
MODE OF CALC=RELA unit=bohr                                                    
 12.597670 12.597670 10.363636 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -1: X=0.75000000 Y=0.75000000 Z=0.75000000
C          NPT=  781  R0=.000100000 RMT= 1.42        Z:   6.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.17621000 Y=0.06975000 Z=0.08391000
          MULT= 8          ISPLIT= 8
      -2: X=0.82379000 Y=0.93025000 Z=0.91609000
      -2: X=0.93025000 Y=0.67621000 Z=0.58391000
      -2: X=0.06975000 Y=0.32379000 Z=0.41609000
      -2: X=0.32379000 Y=0.43025000 Z=0.08391000
      -2: X=0.67621000 Y=0.56975000 Z=0.91609000
      -2: X=0.56975000 Y=0.82379000 Z=0.58391000
      -2: X=0.43025000 Y=0.17621000 Z=0.41609000
O          NPT=  781  R0=.000100000 RMT= 1.56        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.04303000 Y=0.68160000 Z=0.13437000
          MULT= 8          ISPLIT= 8
      -3: X=0.95697000 Y=0.31840000 Z=0.86563000
      -3: X=0.31840000 Y=0.54303000 Z=0.63437000
      -3: X=0.68160000 Y=0.45697000 Z=0.36563000
      -3: X=0.45697000 Y=0.81840000 Z=0.13437000
      -3: X=0.54303000 Y=0.18160000 Z=0.86563000
      -3: X=0.18160000 Y=0.95697000 Z=0.63437000
      -3: X=0.81840000 Y=0.04303000 Z=0.36563000
K          NPT=  781  R0=.000050000 RMT= 2.36        Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000