B   LATTICE,NONEQUIV.ATOMS   7  122 I-42d                                      
MODE OF CALC=RELA unit=bohr                                                    
 21.466155 21.466155 16.607480 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.02363000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
      -1: X=0.25000000 Y=0.97637000 Z=0.87500000
      -1: X=0.97637000 Y=0.75000000 Z=0.12500000
      -1: X=0.75000000 Y=0.02363000 Z=0.87500000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -2: X=0.12947000 Y=0.53764000 Z=0.08187000
          MULT= 8          ISPLIT= 8
      -2: X=0.53764000 Y=0.87053000 Z=0.91813000
      -2: X=0.12947000 Y=0.96236000 Z=0.16813000
      -2: X=0.87053000 Y=0.46236000 Z=0.08187000
      -2: X=0.46236000 Y=0.37053000 Z=0.33187000
      -2: X=0.46236000 Y=0.12947000 Z=0.91813000
      -2: X=0.87053000 Y=0.03764000 Z=0.16813000
      -2: X=0.53764000 Y=0.62947000 Z=0.33187000
O          NPT=  781  R0=.000100000 RMT= 1.19        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  -3: X=0.13209000 Y=0.09628000 Z=0.34490000
          MULT= 8          ISPLIT= 8
      -3: X=0.09628000 Y=0.86791000 Z=0.65510000
      -3: X=0.13209000 Y=0.40372000 Z=0.90510000
      -3: X=0.86791000 Y=0.90372000 Z=0.34490000
      -3: X=0.90372000 Y=0.36791000 Z=0.59490000
      -3: X=0.90372000 Y=0.13209000 Z=0.65510000
      -3: X=0.86791000 Y=0.59628000 Z=0.90510000
      -3: X=0.09628000 Y=0.63209000 Z=0.59490000
O          NPT=  781  R0=.000100000 RMT= 1.19        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=0.26220000 Y=0.16694000 Z=0.06365000
          MULT= 8          ISPLIT= 8
      -4: X=0.16694000 Y=0.73780000 Z=0.93635000
      -4: X=0.26220000 Y=0.33306000 Z=0.18635000
      -4: X=0.73780000 Y=0.83306000 Z=0.06365000
      -4: X=0.83306000 Y=0.23780000 Z=0.31365000
      -4: X=0.83306000 Y=0.26220000 Z=0.93635000
      -4: X=0.73780000 Y=0.66694000 Z=0.18635000
      -4: X=0.16694000 Y=0.76220000 Z=0.31365000
O          NPT=  781  R0=.000100000 RMT= 1.19        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=0.16557000 Y=0.00163000 Z=0.29050000
          MULT= 8          ISPLIT= 8
      -5: X=0.00163000 Y=0.83443000 Z=0.70950000
      -5: X=0.16557000 Y=0.49837000 Z=0.95950000
      -5: X=0.83443000 Y=0.99837000 Z=0.29050000
      -5: X=0.99837000 Y=0.33443000 Z=0.54050000
      -5: X=0.99837000 Y=0.16557000 Z=0.70950000
      -5: X=0.83443000 Y=0.50163000 Z=0.95950000
      -5: X=0.00163000 Y=0.66557000 Z=0.54050000
N          NPT=  781  R0=.000100000 RMT= 1.13        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.31650000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
      -6: X=0.25000000 Y=0.68350000 Z=0.87500000
      -6: X=0.68350000 Y=0.75000000 Z=0.12500000
      -6: X=0.75000000 Y=0.31650000 Z=0.87500000
N          NPT=  781  R0=.000100000 RMT= 1.13        Z:   7.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -7: X=0.43750000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
      -7: X=0.25000000 Y=0.56250000 Z=0.87500000
      -7: X=0.56250000 Y=0.75000000 Z=0.12500000
      -7: X=0.75000000 Y=0.43750000 Z=0.87500000
C          NPT=  781  R0=.000100000 RMT= 1.26        Z:   6.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000