P LATTICE,NONEQUIV.ATOMS 5 61 Pbca MODE OF CALC=RELA unit=bohr 11.011434 11.597249 32.087550 90.000000 90.000000 90.000000 ATOM -1: X=0.01720000 Y=0.21300000 Z=0.45880000 MULT= 8 ISPLIT= 8 -1: X=0.98280000 Y=0.78700000 Z=0.54120000 -1: X=0.51720000 Y=0.21300000 Z=0.04120000 -1: X=0.48280000 Y=0.78700000 Z=0.95880000 -1: X=0.48280000 Y=0.71300000 Z=0.45880000 -1: X=0.51720000 Y=0.28700000 Z=0.54120000 -1: X=0.98280000 Y=0.71300000 Z=0.04120000 -1: X=0.01720000 Y=0.28700000 Z=0.95880000 Ag NPT= 781 R0=.000010000 RMT= 2.37 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01380000 Y=0.19130000 Z=0.16390000 MULT= 8 ISPLIT= 8 -2: X=0.98620000 Y=0.80870000 Z=0.83610000 -2: X=0.51380000 Y=0.19130000 Z=0.33610000 -2: X=0.48620000 Y=0.80870000 Z=0.66390000 -2: X=0.48620000 Y=0.69130000 Z=0.16390000 -2: X=0.51380000 Y=0.30870000 Z=0.83610000 -2: X=0.98620000 Y=0.69130000 Z=0.33610000 -2: X=0.01380000 Y=0.30870000 Z=0.66390000 I NPT= 781 R0=.000010000 RMT= 1.82 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13400000 Y=0.09700000 Z=0.07220000 MULT= 8 ISPLIT= 8 -3: X=0.86600000 Y=0.90300000 Z=0.92780000 -3: X=0.63400000 Y=0.09700000 Z=0.42780000 -3: X=0.36600000 Y=0.90300000 Z=0.57220000 -3: X=0.36600000 Y=0.59700000 Z=0.07220000 -3: X=0.63400000 Y=0.40300000 Z=0.92780000 -3: X=0.86600000 Y=0.59700000 Z=0.42780000 -3: X=0.13400000 Y=0.40300000 Z=0.57220000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25200000 Y=0.34700000 Z=0.20420000 MULT= 8 ISPLIT= 8 -4: X=0.74800000 Y=0.65300000 Z=0.79580000 -4: X=0.75200000 Y=0.34700000 Z=0.29580000 -4: X=0.24800000 Y=0.65300000 Z=0.70420000 -4: X=0.24800000 Y=0.84700000 Z=0.20420000 -4: X=0.75200000 Y=0.15300000 Z=0.79580000 -4: X=0.74800000 Y=0.84700000 Z=0.29580000 -4: X=0.25200000 Y=0.15300000 Z=0.70420000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35200000 Y=0.39000000 Z=0.39060000 MULT= 8 ISPLIT= 8 -5: X=0.64800000 Y=0.61000000 Z=0.60940000 -5: X=0.85200000 Y=0.39000000 Z=0.10940000 -5: X=0.14800000 Y=0.61000000 Z=0.89060000 -5: X=0.14800000 Y=0.89000000 Z=0.39060000 -5: X=0.85200000 Y=0.11000000 Z=0.60940000 -5: X=0.64800000 Y=0.89000000 Z=0.10940000 -5: X=0.35200000 Y=0.11000000 Z=0.89060000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000