B   LATTICE,NONEQUIV.ATOMS   4   87 I4/m    
MODE OF CALC=RELA unit=bohr
 12.729195 12.729195  8.422509 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=15
U          NPT=  781  R0=.000005000 RMT=   2.00000   Z:  92.00000
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=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=15
O          NPT=  781  R0=.000100000 RMT=   2.00000   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=0.28000000 Y=0.09700000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -3: X=0.72000000 Y=0.90300000 Z=0.00000000
      -3: X=0.90300000 Y=0.28000000 Z=0.00000000
      -3: X=0.09700000 Y=0.72000000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT=   2.00000   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=0.19700000 Y=0.38300000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -4: X=0.80300000 Y=0.61700000 Z=0.00000000
      -4: X=0.61700000 Y=0.19700000 Z=0.00000000
      -4: X=0.38300000 Y=0.80300000 Z=0.00000000
Li         NPT=  781  R0=.000100000 RMT=   2.00000   Z:   3.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000