B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.921062  9.921062 21.529650 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.37500000
Ca         NPT=  781  R0=.000050000 RMT= 2.21        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.87500000
W          NPT=  781  R0=.000005000 RMT= 1.91        Z:  74.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.27520000 Y=0.09640000 Z=0.04400000
          MULT= 8          ISPLIT= 8
      -3: X=0.72480000 Y=0.90360000 Z=0.95600000
      -3: X=0.15360000 Y=0.02520000 Z=0.79400000
      -3: X=0.34640000 Y=0.47480000 Z=0.70600000
      -3: X=0.72480000 Y=0.40360000 Z=0.04400000
      -3: X=0.27520000 Y=0.59640000 Z=0.95600000
      -3: X=0.34640000 Y=0.97480000 Z=0.29400000
      -3: X=0.15360000 Y=0.52520000 Z=0.20600000
O          NPT=  781  R0=.000100000 RMT= 1.65        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000