P LATTICE,NONEQUIV.ATOMS 6 55 Pbam MODE OF CALC=RELA unit=bohr 15.068676 33.996173 6.824179 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 Y NPT= 781 R0=.000010000 RMT= 2.50000 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=0.24011000 Y=0.21813000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.75989000 Y=0.78187000 Z=0.00000000 -2: X=0.25989000 Y=0.71813000 Z=0.00000000 -2: X=0.74011000 Y=0.28187000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 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=0.11709000 Y=0.41781000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.88291000 Y=0.58219000 Z=0.00000000 -3: X=0.38291000 Y=0.91781000 Z=0.00000000 -3: X=0.61709000 Y=0.08219000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.02550000 Y=0.30382000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.97450000 Y=0.69618000 Z=0.50000000 -4: X=0.47450000 Y=0.80382000 Z=0.50000000 -4: X=0.52550000 Y=0.19618000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.20942000 Y=0.06849000 Z=0.50000000 MULT= 4 ISPLIT= 8 -5: X=0.79058000 Y=0.93151000 Z=0.50000000 -5: X=0.29058000 Y=0.56849000 Z=0.50000000 -5: X=0.70942000 Y=0.43151000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42085000 Y=0.34943000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.57915000 Y=0.65057000 Z=0.50000000 -6: X=0.07915000 Y=0.84943000 Z=0.50000000 -6: X=0.92085000 Y=0.15057000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000