P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.110035 7.823466 14.456405 90.000000 90.000000 90.000000 ATOM -1: X=0.16800000 Y=0.25000000 Z=0.06500000 MULT= 4 ISPLIT= 8 -1: X=0.83200000 Y=0.75000000 Z=0.93500000 -1: X=0.66800000 Y=0.25000000 Z=0.43500000 -1: X=0.33200000 Y=0.75000000 Z=0.56500000 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01800000 Y=0.25000000 Z=0.71200000 MULT= 4 ISPLIT= 8 -2: X=0.98200000 Y=0.75000000 Z=0.28800000 -2: X=0.51800000 Y=0.25000000 Z=0.78800000 -2: X=0.48200000 Y=0.75000000 Z=0.21200000 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.20400000 Y=0.25000000 Z=0.39900000 MULT= 4 ISPLIT= 8 -3: X=0.79600000 Y=0.75000000 Z=0.60100000 -3: X=0.70400000 Y=0.25000000 Z=0.10100000 -3: X=0.29600000 Y=0.75000000 Z=0.89900000 Zn NPT= 781 R0=.000050000 RMT= 2.35 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000