P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 15.987083 15.987083 15.987083 90.000000 90.000000 90.000000 ATOM -1: X=0.10110000 Y=0.10110000 Z=0.10110000 MULT= 4 ISPLIT= 4 -1: X=0.39890000 Y=0.89890000 Z=0.60110000 -1: X=0.60110000 Y=0.39890000 Z=0.89890000 -1: X=0.89890000 Y=0.60110000 Z=0.39890000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.40320000 Y=0.40320000 Z=0.40320000 MULT= 4 ISPLIT= 4 -2: X=0.09680000 Y=0.59680000 Z=0.90320000 -2: X=0.90320000 Y=0.09680000 Z=0.59680000 -2: X=0.59680000 Y=0.90320000 Z=0.09680000 Xe NPT= 781 R0=.000010000 RMT= 1.72 Z: 54.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.18200000 Y=0.34760000 Z=0.41450000 MULT=12 ISPLIT= 8 -3: X=0.31800000 Y=0.65240000 Z=0.91450000 -3: X=0.68200000 Y=0.15240000 Z=0.58550000 -3: X=0.41450000 Y=0.18200000 Z=0.34760000 -3: X=0.81800000 Y=0.84760000 Z=0.08550000 -3: X=0.08550000 Y=0.81800000 Z=0.84760000 -3: X=0.91450000 Y=0.31800000 Z=0.65240000 -3: X=0.58550000 Y=0.68200000 Z=0.15240000 -3: X=0.34760000 Y=0.41450000 Z=0.18200000 -3: X=0.15240000 Y=0.58550000 Z=0.68200000 -3: X=0.84760000 Y=0.08550000 Z=0.81800000 -3: X=0.65240000 Y=0.91450000 Z=0.31800000 F NPT= 781 R0=.000100000 RMT= 1.91 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.54650000 Y=0.54650000 Z=0.54650000 MULT= 4 ISPLIT= 4 -4: X=0.95350000 Y=0.45350000 Z=0.04650000 -4: X=0.04650000 Y=0.95350000 Z=0.45350000 -4: X=0.45350000 Y=0.04650000 Z=0.95350000 F NPT= 781 R0=.000100000 RMT= 1.91 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.10720000 Y=0.69760000 Z=0.11280000 MULT=12 ISPLIT= 8 -5: X=0.39280000 Y=0.30240000 Z=0.61280000 -5: X=0.60720000 Y=0.80240000 Z=0.88720000 -5: X=0.11280000 Y=0.10720000 Z=0.69760000 -5: X=0.89280000 Y=0.19760000 Z=0.38720000 -5: X=0.38720000 Y=0.89280000 Z=0.19760000 -5: X=0.61280000 Y=0.39280000 Z=0.30240000 -5: X=0.88720000 Y=0.60720000 Z=0.80240000 -5: X=0.69760000 Y=0.11280000 Z=0.10720000 -5: X=0.80240000 Y=0.88720000 Z=0.60720000 -5: X=0.19760000 Y=0.38720000 Z=0.89280000 -5: X=0.30240000 Y=0.61280000 Z=0.39280000 F NPT= 781 R0=.000100000 RMT= 1.91 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000