P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 12.351628 12.351628 12.351628 90.000000 90.000000 90.000000 ATOM -1: X=0.00198000 Y=0.00198000 Z=0.00198000 MULT= 4 ISPLIT= 4 -1: X=0.49802000 Y=0.99802000 Z=0.50198000 -1: X=0.50198000 Y=0.49802000 Z=0.99802000 -1: X=0.99802000 Y=0.50198000 Z=0.49802000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.37291000 Y=0.37291000 Z=0.37291000 MULT= 4 ISPLIT= 4 -2: X=0.12709000 Y=0.62709000 Z=0.87291000 -2: X=0.87291000 Y=0.12709000 Z=0.62709000 -2: X=0.62709000 Y=0.87291000 Z=0.12709000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.62722000 Y=0.62722000 Z=0.62722000 MULT= 4 ISPLIT= 4 -3: X=0.87278000 Y=0.37278000 Z=0.12722000 -3: X=0.12722000 Y=0.87278000 Z=0.37278000 -3: X=0.37278000 Y=0.12722000 Z=0.87278000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503