P LATTICE,NONEQUIV.ATOMS 6 55 Pbam MODE OF CALC=RELA unit=bohr 11.408277 22.034207 6.799235 90.000000 90.000000 90.000000 ATOM -1: X=0.36900000 Y=0.08400000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.63100000 Y=0.91600000 Z=0.50000000 -1: X=0.13100000 Y=0.58400000 Z=0.50000000 -1: X=0.86900000 Y=0.41600000 Z=0.50000000 W NPT= 781 R0=.000005000 RMT= 2.36 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37100000 Y=0.35000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.62900000 Y=0.65000000 Z=0.50000000 -2: X=0.12900000 Y=0.85000000 Z=0.50000000 -2: X=0.87100000 Y=0.15000000 Z=0.50000000 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=0.22000000 Y=0.18500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.78000000 Y=0.81500000 Z=0.00000000 -3: X=0.28000000 Y=0.68500000 Z=0.00000000 -3: X=0.72000000 Y=0.31500000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.53 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14500000 Y=0.03500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.85500000 Y=0.96500000 Z=0.00000000 -4: X=0.35500000 Y=0.53500000 Z=0.00000000 -4: X=0.64500000 Y=0.46500000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.53 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11500000 Y=0.45000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.88500000 Y=0.55000000 Z=0.00000000 -5: X=0.38500000 Y=0.95000000 Z=0.00000000 -5: X=0.61500000 Y=0.05000000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.53 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01500000 Y=0.32000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.98500000 Y=0.68000000 Z=0.00000000 -6: X=0.48500000 Y=0.82000000 Z=0.00000000 -6: X=0.51500000 Y=0.18000000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.53 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000