B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.870984  9.870984 21.599192 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= 2.30        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
Mo         NPT=  781  R0=.000010000 RMT= 1.75        Z:  42.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.14900000 Y=0.00640000 Z=0.20920000
          MULT= 8          ISPLIT= 8
      -3: X=0.85100000 Y=0.99360000 Z=0.79080000
      -3: X=0.24360000 Y=0.89900000 Z=0.95920000
      -3: X=0.25640000 Y=0.60100000 Z=0.54080000
      -3: X=0.85100000 Y=0.49360000 Z=0.20920000
      -3: X=0.14900000 Y=0.50640000 Z=0.79080000
      -3: X=0.25640000 Y=0.10100000 Z=0.45920000
      -3: X=0.24360000 Y=0.39900000 Z=0.04080000
O          NPT=  781  R0=.000100000 RMT= 1.58        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000