R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.410837 9.410837 26.116016 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 1.91 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Zn NPT= 781 R0=.000050000 RMT= 1.93 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=0.13300000 Y=0.35600000 Z=0.76600000 MULT= 6 ISPLIT= 8 -3: X=0.86700000 Y=0.64400000 Z=0.23400000 -3: X=0.35600000 Y=0.76600000 Z=0.13300000 -3: X=0.64400000 Y=0.23400000 Z=0.86700000 -3: X=0.76600000 Y=0.13300000 Z=0.35600000 -3: X=0.23400000 Y=0.86700000 Z=0.64400000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000