R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.354145 9.354145 25.870352 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 1.82 Z: 46.00000 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= 2.04 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=0.09300000 Y=0.37600000 Z=0.75600000 MULT= 6 ISPLIT= 8 -3: X=0.90700000 Y=0.62400000 Z=0.24400000 -3: X=0.37600000 Y=0.75600000 Z=0.09300000 -3: X=0.62400000 Y=0.24400000 Z=0.90700000 -3: X=0.75600000 Y=0.09300000 Z=0.37600000 -3: X=0.24400000 Y=0.90700000 Z=0.62400000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000