CXY LATTICE,NONEQUIV.ATOMS   8   64 Cmca                                       
MODE OF CALC=RELA unit=bohr                                                    
 30.109006 27.168593 24.475733 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.12513000 Y=0.41019000 Z=0.24784000
          MULT= 8          ISPLIT= 8
      -1: X=0.87487000 Y=0.58981000 Z=0.75216000
      -1: X=0.12513000 Y=0.91019000 Z=0.25216000
      -1: X=0.87487000 Y=0.08981000 Z=0.74784000
      -1: X=0.87487000 Y=0.41019000 Z=0.24784000
      -1: X=0.12513000 Y=0.58981000 Z=0.75216000
      -1: X=0.87487000 Y=0.91019000 Z=0.25216000
      -1: X=0.12513000 Y=0.08981000 Z=0.74784000
I          NPT=  781  R0=.000010000 RMT= 2.50000     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=0.12567000 Y=0.24391000 Z=0.00725000
          MULT= 8          ISPLIT= 8
      -2: X=0.87433000 Y=0.75609000 Z=0.99275000
      -2: X=0.12567000 Y=0.74391000 Z=0.49275000
      -2: X=0.87433000 Y=0.25609000 Z=0.50725000
      -2: X=0.87433000 Y=0.24391000 Z=0.00725000
      -2: X=0.12567000 Y=0.75609000 Z=0.99275000
      -2: X=0.87433000 Y=0.74391000 Z=0.49275000
      -2: X=0.12567000 Y=0.25609000 Z=0.50725000
I          NPT=  781  R0=.000010000 RMT= 2.50000     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  -3: X=0.25000000 Y=0.15272000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -3: X=0.75000000 Y=0.84728000 Z=0.75000000
      -3: X=0.25000000 Y=0.65272000 Z=0.25000000
      -3: X=0.75000000 Y=0.34728000 Z=0.75000000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.00000000 Y=0.15615000 Z=0.26600000
          MULT= 4          ISPLIT= 8
      -4: X=0.00000000 Y=0.84385000 Z=0.73400000
      -4: X=0.00000000 Y=0.65615000 Z=0.23400000
      -4: X=0.00000000 Y=0.34385000 Z=0.76600000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -5: X=0.25399000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.74601000 Y=0.00000000 Z=0.00000000
      -5: X=0.25399000 Y=0.50000000 Z=0.50000000
      -5: X=0.74601000 Y=0.50000000 Z=0.50000000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -6: X=0.10966000 Y=0.06613000 Z=0.11170000
          MULT= 8          ISPLIT= 8
      -6: X=0.89034000 Y=0.93387000 Z=0.88830000
      -6: X=0.10966000 Y=0.56613000 Z=0.38830000
      -6: X=0.89034000 Y=0.43387000 Z=0.61170000
      -6: X=0.89034000 Y=0.06613000 Z=0.11170000
      -6: X=0.10966000 Y=0.93387000 Z=0.88830000
      -6: X=0.89034000 Y=0.56613000 Z=0.38830000
      -6: X=0.10966000 Y=0.43387000 Z=0.61170000
Zr         NPT=  781  R0=.000010000 RMT= 2.36        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  -7: X=0.00000000 Y=0.36120000 Z=0.39800000
          MULT= 4          ISPLIT= 8
      -7: X=0.00000000 Y=0.63880000 Z=0.60200000
      -7: X=0.00000000 Y=0.86120000 Z=0.10200000
      -7: X=0.00000000 Y=0.13880000 Z=0.89800000
Zr         NPT=  781  R0=.000010000 RMT= 2.36        Z:  40.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -8: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -8: X=0.00000000 Y=0.50000000 Z=0.50000000
K          NPT=  781  R0=.000050000 RMT= 2.14        Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000