B   LATTICE,NONEQUIV.ATOMS   5  122 I-42d                                      
MODE OF CALC=RELA unit=bohr                                                    
 22.686162 22.686162 28.701161 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.17950000
          MULT= 4          ISPLIT= 8
      -1: X=0.00000000 Y=0.00000000 Z=0.82050000
      -1: X=0.00000000 Y=0.50000000 Z=0.07050000
      -1: X=0.00000000 Y=0.50000000 Z=0.42950000
Se         NPT=  781  R0=.000050000 RMT= 2.31        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.08410000 Y=0.13200000 Z=0.37900000
          MULT= 8          ISPLIT= 8
      -2: X=0.13200000 Y=0.91590000 Z=0.62100000
      -2: X=0.08410000 Y=0.36800000 Z=0.87100000
      -2: X=0.91590000 Y=0.86800000 Z=0.37900000
      -2: X=0.86800000 Y=0.41590000 Z=0.62900000
      -2: X=0.86800000 Y=0.08410000 Z=0.62100000
      -2: X=0.91590000 Y=0.63200000 Z=0.87100000
      -2: X=0.13200000 Y=0.58410000 Z=0.62900000
Se         NPT=  781  R0=.000050000 RMT= 2.31        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.13930000 Y=0.00590000 Z=0.27710000
          MULT= 8          ISPLIT= 8
      -3: X=0.00590000 Y=0.86070000 Z=0.72290000
      -3: X=0.13930000 Y=0.49410000 Z=0.97290000
      -3: X=0.86070000 Y=0.99410000 Z=0.27710000
      -3: X=0.99410000 Y=0.36070000 Z=0.52710000
      -3: X=0.99410000 Y=0.13930000 Z=0.72290000
      -3: X=0.86070000 Y=0.50590000 Z=0.97290000
      -3: X=0.00590000 Y=0.63930000 Z=0.52710000
P          NPT=  781  R0=.000100000 RMT= 1.89        Z:  15.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.36650000 Y=0.10400000 Z=0.11640000
          MULT= 8          ISPLIT= 8
      -4: X=0.10400000 Y=0.63350000 Z=0.88360000
      -4: X=0.36650000 Y=0.39600000 Z=0.13360000
      -4: X=0.63350000 Y=0.89600000 Z=0.11640000
      -4: X=0.89600000 Y=0.13350000 Z=0.36640000
      -4: X=0.89600000 Y=0.36650000 Z=0.88360000
      -4: X=0.63350000 Y=0.60400000 Z=0.13360000
      -4: X=0.10400000 Y=0.86650000 Z=0.36640000
P          NPT=  781  R0=.000100000 RMT= 1.89        Z:  15.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.21160000 Y=0.13910000 Z=0.01355000
          MULT= 8          ISPLIT= 8
      -5: X=0.13910000 Y=0.78840000 Z=0.98645000
      -5: X=0.21160000 Y=0.36090000 Z=0.23645000
      -5: X=0.78840000 Y=0.86090000 Z=0.01355000
      -5: X=0.86090000 Y=0.28840000 Z=0.26355000
      -5: X=0.86090000 Y=0.21160000 Z=0.98645000
      -5: X=0.78840000 Y=0.63910000 Z=0.23645000
      -5: X=0.13910000 Y=0.71160000 Z=0.26355000
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