P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 11.950628 11.950628 11.950628 90.000000 90.000000 90.000000 ATOM -1: X=0.00382000 Y=0.00382000 Z=0.00382000 MULT= 4 ISPLIT= 4 -1: X=0.49618000 Y=0.99618000 Z=0.50382000 -1: X=0.50382000 Y=0.49618000 Z=0.99618000 -1: X=0.99618000 Y=0.50382000 Z=0.49618000 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=0.37658000 Y=0.37658000 Z=0.37658000 MULT= 4 ISPLIT= 4 -2: X=0.12342000 Y=0.62342000 Z=0.87658000 -2: X=0.87658000 Y=0.12342000 Z=0.62342000 -2: X=0.62342000 Y=0.87658000 Z=0.12342000 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=0.61797000 Y=0.61797000 Z=0.61797000 MULT= 4 ISPLIT= 4 -3: X=0.88203000 Y=0.38203000 Z=0.11797000 -3: X=0.11797000 Y=0.88203000 Z=0.38203000 -3: X=0.38203000 Y=0.11797000 Z=0.88203000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503