CXZ LATTICE,NONEQUIV.ATOMS   7    5 B2                                         
MODE OF CALC=RELA unit=bohr                                                    
 12.948403  8.855257 16.363139 90.000000 90.000000 78.310000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.68600000
          MULT= 1          ISPLIT= 8
Zr         NPT=  781  R0=.000010000 RMT= 2.03        Z:  40.00000              
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=0.50000000 Z=0.29370000
          MULT= 1          ISPLIT= 8
Ca         NPT=  781  R0=.000050000 RMT= 2.13        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  -3: X=0.71230000 Y=0.08130000 Z=0.50800000
          MULT= 2          ISPLIT= 8
      -3: X=0.28770000 Y=0.91870000 Z=0.50800000
Si         NPT=  781  R0=.000100000 RMT= 1.40        Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.06130000
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=.000100000 RMT= 1.62        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=0.62660000 Y=0.21960000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -5: X=0.37340000 Y=0.78040000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT= 1.62        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=0.68850000 Y=0.25950000 Z=0.34510000
          MULT= 2          ISPLIT= 8
      -6: X=0.31150000 Y=0.74050000 Z=0.34510000
O          NPT=  781  R0=.000100000 RMT= 1.62        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=0.76400000 Y=0.28970000 Z=0.64610000
          MULT= 2          ISPLIT= 8
      -7: X=0.23600000 Y=0.71030000 Z=0.64610000
O          NPT=  781  R0=.000100000 RMT= 1.62        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000