B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.975864  9.975864 20.826672 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.37500000
Ca         NPT=  781  R0=.000050000 RMT= 2.14        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  -2: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.87500000
Zn         NPT=  781  R0=.000050000 RMT= 1.90        Z:  30.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.25910000 Y=0.07120000 Z=0.03580000
          MULT= 8          ISPLIT= 8
      -3: X=0.74090000 Y=0.92880000 Z=0.96420000
      -3: X=0.17880000 Y=0.00910000 Z=0.78580000
      -3: X=0.32120000 Y=0.49090000 Z=0.71420000
      -3: X=0.74090000 Y=0.42880000 Z=0.03580000
      -3: X=0.25910000 Y=0.57120000 Z=0.96420000
      -3: X=0.32120000 Y=0.99090000 Z=0.28580000
      -3: X=0.17880000 Y=0.50910000 Z=0.21420000
F          NPT=  781  R0=.000100000 RMT= 1.72        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000