P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 11.687956 11.687956 11.687956 90.000000 90.000000 90.000000 ATOM -1: X=0.01500000 Y=0.01500000 Z=0.01500000 MULT= 4 ISPLIT= 4 -1: X=0.48500000 Y=0.98500000 Z=0.51500000 -1: X=0.51500000 Y=0.48500000 Z=0.98500000 -1: X=0.98500000 Y=0.51500000 Z=0.48500000 Pd NPT= 781 R0=.000010000 RMT= 2.49 Z: 46.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 4 ISPLIT= 4 -2: X=0.12500000 Y=0.62500000 Z=0.87500000 -2: X=0.87500000 Y=0.12500000 Z=0.62500000 -2: X=0.62500000 Y=0.87500000 Z=0.12500000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.61800000 Y=0.61800000 Z=0.61800000 MULT= 4 ISPLIT= 4 -3: X=0.88200000 Y=0.38200000 Z=0.11800000 -3: X=0.11800000 Y=0.88200000 Z=0.38200000 -3: X=0.38200000 Y=0.11800000 Z=0.88200000 S NPT= 781 R0=.000100000 RMT= 2.11 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503