P LATTICE,NONEQUIV.ATOMS 5 55 Pbam MODE OF CALC=RELA unit=bohr 10.110035 19.672049 7.615596 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.12 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.32000000 Y=0.39000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.68000000 Y=0.61000000 Z=0.50000000 -2: X=0.18000000 Y=0.89000000 Z=0.50000000 -2: X=0.82000000 Y=0.11000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.12 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34000000 Y=0.15000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.66000000 Y=0.85000000 Z=0.50000000 -3: X=0.16000000 Y=0.65000000 Z=0.50000000 -3: X=0.84000000 Y=0.35000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.40 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 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.40 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 -5: X=0.09000000 Y=0.23000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.91000000 Y=0.77000000 Z=0.00000000 -5: X=0.41000000 Y=0.73000000 Z=0.00000000 -5: X=0.59000000 Y=0.27000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.40 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000