P LATTICE,NONEQUIV.ATOMS 5 55 Pbam MODE OF CALC=RELA unit=bohr 12.422115 22.521756 6.933783 90.000000 90.000000 90.000000 ATOM -1: X=0.39220000 Y=0.30450000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.60780000 Y=0.69550000 Z=0.50000000 -1: X=0.10780000 Y=0.80450000 Z=0.50000000 -1: X=0.89220000 Y=0.19550000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.47 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24550000 Y=0.04340000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.75450000 Y=0.95660000 Z=0.00000000 -2: X=0.25450000 Y=0.54340000 Z=0.00000000 -2: X=0.74550000 Y=0.45660000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.47 Z: 39.00000 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=0.34430000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.90700000 Y=0.65570000 Z=0.00000000 -3: X=0.40700000 Y=0.84430000 Z=0.00000000 -3: X=0.59300000 Y=0.15570000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14000000 Y=0.23530000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.86000000 Y=0.76470000 Z=0.00000000 -4: X=0.36000000 Y=0.73530000 Z=0.00000000 -4: X=0.64000000 Y=0.26470000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.50000000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000