R   LATTICE,NONEQUIV.ATOMS   6  148 R-3                                        
MODE OF CALC=RELA unit=bohr                                                    
 21.551948 21.551948 21.554591 90.000000 90.000000120.000000                   
ATOM  -1: X=0.16213000 Y=0.36799000 Z=0.79628000
          MULT= 6          ISPLIT= 8
      -1: X=0.83787000 Y=0.63201000 Z=0.20372000
      -1: X=0.36799000 Y=0.79628000 Z=0.16213000
      -1: X=0.63201000 Y=0.20372000 Z=0.83787000
      -1: X=0.79628000 Y=0.16213000 Z=0.36799000
      -1: X=0.20372000 Y=0.83787000 Z=0.63201000
I          NPT=  781  R0=.000010000 RMT= 1.81        Z:  53.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33307000 Y=0.33307000 Z=0.33307000
          MULT= 2          ISPLIT= 4
      -2: X=0.66693000 Y=0.66693000 Z=0.66693000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Mo         NPT=  781  R0=.000010000 RMT= 1.94        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  -4: X=0.17380000 Y=0.19549000 Z=0.95090000
          MULT= 6          ISPLIT= 8
      -4: X=0.82620000 Y=0.80451000 Z=0.04910000
      -4: X=0.19549000 Y=0.95090000 Z=0.17380000
      -4: X=0.80451000 Y=0.04910000 Z=0.82620000
      -4: X=0.95090000 Y=0.17380000 Z=0.19549000
      -4: X=0.04910000 Y=0.82620000 Z=0.80451000
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  -5: X=0.40120000 Y=0.41859000 Z=0.81330000
          MULT= 6          ISPLIT= 8
      -5: X=0.59880000 Y=0.58141000 Z=0.18670000
      -5: X=0.41859000 Y=0.81330000 Z=0.40120000
      -5: X=0.58141000 Y=0.18670000 Z=0.59880000
      -5: X=0.81330000 Y=0.40120000 Z=0.41859000
      -5: X=0.18670000 Y=0.59880000 Z=0.58141000
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  -6: X=0.59430000 Y=0.11201000 Z=0.20890000
          MULT= 6          ISPLIT= 8
      -6: X=0.40570000 Y=0.88799000 Z=0.79110000
      -6: X=0.11201000 Y=0.20890000 Z=0.59430000
      -6: X=0.88799000 Y=0.79110000 Z=0.40570000
      -6: X=0.20890000 Y=0.59430000 Z=0.11201000
      -6: X=0.79110000 Y=0.40570000 Z=0.88799000
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