P   LATTICE,NONEQUIV.ATOMS   7   33 Pna21                                      
MODE OF CALC=RELA unit=bohr                                                    
 17.653822 16.669274  9.762325 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00611000 Y=0.18100000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -1: X=0.99389000 Y=0.81900000 Z=0.00000000
      -1: X=0.49389000 Y=0.68100000 Z=0.00000000
      -1: X=0.50611000 Y=0.31900000 Z=0.50000000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.17200000 Y=0.40500000 Z=0.00300000
          MULT= 4          ISPLIT= 8
      -2: X=0.82800000 Y=0.59500000 Z=0.50300000
      -2: X=0.32800000 Y=0.90500000 Z=0.50300000
      -2: X=0.67200000 Y=0.09500000 Z=0.00300000
Be         NPT=  781  R0=.000100000 RMT= 1.39        Z:   4.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.32520000 Y=0.08500000 Z=0.00700000
          MULT= 4          ISPLIT= 8
      -3: X=0.67480000 Y=0.91500000 Z=0.50700000
      -3: X=0.17480000 Y=0.58500000 Z=0.50700000
      -3: X=0.82520000 Y=0.41500000 Z=0.00700000
As         NPT=  781  R0=.000050000 RMT= 1.62        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.23800000 Y=0.24100000 Z=0.08300000
          MULT= 4          ISPLIT= 8
      -4: X=0.76200000 Y=0.75900000 Z=0.58300000
      -4: X=0.26200000 Y=0.74100000 Z=0.58300000
      -4: X=0.73800000 Y=0.25900000 Z=0.08300000
O          NPT=  781  R0=.000100000 RMT= 1.47        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=0.22400000 Y=0.44900000 Z=0.70600000
          MULT= 4          ISPLIT= 8
      -5: X=0.77600000 Y=0.55100000 Z=0.20600000
      -5: X=0.27600000 Y=0.94900000 Z=0.20600000
      -5: X=0.72400000 Y=0.05100000 Z=0.70600000
O          NPT=  781  R0=.000100000 RMT= 1.47        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=0.22600000 Y=0.53600000 Z=0.19300000
          MULT= 4          ISPLIT= 8
      -6: X=0.77400000 Y=0.46400000 Z=0.69300000
      -6: X=0.27400000 Y=0.03600000 Z=0.69300000
      -6: X=0.72600000 Y=0.96400000 Z=0.19300000
O          NPT=  781  R0=.000100000 RMT= 1.47        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  -7: X=0.49900000 Y=0.12300000 Z=0.01400000
          MULT= 4          ISPLIT= 8
      -7: X=0.50100000 Y=0.87700000 Z=0.51400000
      -7: X=0.00100000 Y=0.62300000 Z=0.51400000
      -7: X=0.99900000 Y=0.37700000 Z=0.01400000
O          NPT=  781  R0=.000100000 RMT= 1.47        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000