B   LATTICE,NONEQUIV.ATOMS   6   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 25.885469 25.885469 11.293003 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.11539000 Y=0.12420000 Z=0.47632000
          MULT= 8          ISPLIT= 8
      -1: X=0.88461000 Y=0.87580000 Z=0.52368000
      -1: X=0.12580000 Y=0.86539000 Z=0.22632000
      -1: X=0.37420000 Y=0.63461000 Z=0.27368000
      -1: X=0.88461000 Y=0.37580000 Z=0.47632000
      -1: X=0.11539000 Y=0.62420000 Z=0.52368000
      -1: X=0.37420000 Y=0.13461000 Z=0.72632000
      -1: X=0.12580000 Y=0.36539000 Z=0.77368000
Nb         NPT=  781  R0=.000010000 RMT= 1.90        Z:  41.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.13418000 Y=0.12430000 Z=0.02609000
          MULT= 8          ISPLIT= 8
      -2: X=0.86582000 Y=0.87570000 Z=0.97391000
      -2: X=0.12570000 Y=0.88418000 Z=0.77609000
      -2: X=0.37430000 Y=0.61582000 Z=0.72391000
      -2: X=0.86582000 Y=0.37570000 Z=0.02609000
      -2: X=0.13418000 Y=0.62430000 Z=0.97391000
      -2: X=0.37430000 Y=0.11582000 Z=0.27609000
      -2: X=0.12570000 Y=0.38418000 Z=0.22391000
Nb         NPT=  781  R0=.000010000 RMT= 1.90        Z:  41.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.12200000 Y=0.23760000 Z=0.25530000
          MULT= 8          ISPLIT= 8
      -3: X=0.87800000 Y=0.76240000 Z=0.74470000
      -3: X=0.01240000 Y=0.87200000 Z=0.00530000
      -3: X=0.48760000 Y=0.62800000 Z=0.49470000
      -3: X=0.87800000 Y=0.26240000 Z=0.25530000
      -3: X=0.12200000 Y=0.73760000 Z=0.74470000
      -3: X=0.48760000 Y=0.12800000 Z=0.50530000
      -3: X=0.01240000 Y=0.37200000 Z=0.99470000
O          NPT=  781  R0=.000100000 RMT= 1.71        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  -4: X=0.02450000 Y=0.37460000 Z=0.50080000
          MULT= 8          ISPLIT= 8
      -4: X=0.97550000 Y=0.62540000 Z=0.49920000
      -4: X=0.87540000 Y=0.77450000 Z=0.25080000
      -4: X=0.62460000 Y=0.72550000 Z=0.24920000
      -4: X=0.97550000 Y=0.12540000 Z=0.50080000
      -4: X=0.02450000 Y=0.87460000 Z=0.49920000
      -4: X=0.62460000 Y=0.22550000 Z=0.75080000
      -4: X=0.87540000 Y=0.27450000 Z=0.74920000
O          NPT=  781  R0=.000100000 RMT= 1.71        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=0.27620000 Y=0.12110000 Z=0.00010000
          MULT= 8          ISPLIT= 8
      -5: X=0.72380000 Y=0.87890000 Z=0.99990000
      -5: X=0.12890000 Y=0.02620000 Z=0.75010000
      -5: X=0.37110000 Y=0.47380000 Z=0.74990000
      -5: X=0.72380000 Y=0.37890000 Z=0.00010000
      -5: X=0.27620000 Y=0.62110000 Z=0.99990000
      -5: X=0.37110000 Y=0.97380000 Z=0.25010000
      -5: X=0.12890000 Y=0.52620000 Z=0.24990000
O          NPT=  781  R0=.000100000 RMT= 1.71        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=0.12800000 Y=0.01520000 Z=0.25450000
          MULT= 8          ISPLIT= 8
      -6: X=0.87200000 Y=0.98480000 Z=0.74550000
      -6: X=0.23480000 Y=0.87800000 Z=0.00450000
      -6: X=0.26520000 Y=0.62200000 Z=0.49550000
      -6: X=0.87200000 Y=0.48480000 Z=0.25450000
      -6: X=0.12800000 Y=0.51520000 Z=0.74550000
      -6: X=0.26520000 Y=0.12200000 Z=0.50450000
      -6: X=0.23480000 Y=0.37800000 Z=0.99550000
O          NPT=  781  R0=.000100000 RMT= 1.71        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000