R LATTICE,NONEQUIV.ATOMS 7 148 R-3 MODE OF CALC=RELA unit=bohr 26.359602 26.359602 17.551962 90.000000 90.000000120.000000 ATOM -1: X=0.44900000 Y=0.27500000 Z=0.04100000 MULT= 6 ISPLIT= 8 -1: X=0.55100000 Y=0.72500000 Z=0.95900000 -1: X=0.27500000 Y=0.04100000 Z=0.44900000 -1: X=0.72500000 Y=0.95900000 Z=0.55100000 -1: X=0.04100000 Y=0.44900000 Z=0.27500000 -1: X=0.95900000 Y=0.55100000 Z=0.72500000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29300000 Y=0.88500000 Z=0.06200000 MULT= 6 ISPLIT= 8 -2: X=0.70700000 Y=0.11500000 Z=0.93800000 -2: X=0.88500000 Y=0.06200000 Z=0.29300000 -2: X=0.11500000 Y=0.93800000 Z=0.70700000 -2: X=0.06200000 Y=0.29300000 Z=0.88500000 -2: X=0.93800000 Y=0.70700000 Z=0.11500000 Zn NPT= 781 R0=.000050000 RMT= 1.92 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=0.62800000 Y=0.22000000 Z=0.39700000 MULT= 6 ISPLIT= 8 -3: X=0.37200000 Y=0.78000000 Z=0.60300000 -3: X=0.22000000 Y=0.39700000 Z=0.62800000 -3: X=0.78000000 Y=0.60300000 Z=0.37200000 -3: X=0.39700000 Y=0.62800000 Z=0.22000000 -3: X=0.60300000 Y=0.37200000 Z=0.78000000 Zn NPT= 781 R0=.000050000 RMT= 1.92 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 -4: X=0.52700000 Y=0.48100000 Z=0.17100000 MULT= 6 ISPLIT= 8 -4: X=0.47300000 Y=0.51900000 Z=0.82900000 -4: X=0.48100000 Y=0.17100000 Z=0.52700000 -4: X=0.51900000 Y=0.82900000 Z=0.47300000 -4: X=0.17100000 Y=0.52700000 Z=0.48100000 -4: X=0.82900000 Y=0.47300000 Z=0.51900000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.24200000 Y=0.19300000 Z=0.88600000 MULT= 6 ISPLIT= 8 -5: X=0.75800000 Y=0.80700000 Z=0.11400000 -5: X=0.19300000 Y=0.88600000 Z=0.24200000 -5: X=0.80700000 Y=0.11400000 Z=0.75800000 -5: X=0.88600000 Y=0.24200000 Z=0.19300000 -5: X=0.11400000 Y=0.75800000 Z=0.80700000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -6: X=0.47100000 Y=0.14000000 Z=0.13900000 MULT= 6 ISPLIT= 8 -6: X=0.52900000 Y=0.86000000 Z=0.86100000 -6: X=0.14000000 Y=0.13900000 Z=0.47100000 -6: X=0.86000000 Y=0.86100000 Z=0.52900000 -6: X=0.13900000 Y=0.47100000 Z=0.14000000 -6: X=0.86100000 Y=0.52900000 Z=0.86000000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -7: X=0.40800000 Y=0.72899000 Z=0.05300000 MULT= 6 ISPLIT= 8 -7: X=0.59200000 Y=0.27101000 Z=0.94700000 -7: X=0.72899000 Y=0.05300000 Z=0.40800000 -7: X=0.27101000 Y=0.94700000 Z=0.59200000 -7: X=0.05300000 Y=0.40800000 Z=0.72899000 -7: X=0.94700000 Y=0.59200000 Z=0.27101000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000