P LATTICE,NONEQUIV.ATOMS 3 213 P4132 MODE OF CALC=RELA unit=bohr 12.917979 12.917979 12.917979 90.000000 90.000000 90.000000 ATOM -1: X=0.06241000 Y=0.06241000 Z=0.06241000 MULT= 8 ISPLIT= 4 -1: X=0.18759000 Y=0.81241000 Z=0.31241000 -1: X=0.56241000 Y=0.43759000 Z=0.93759000 -1: X=0.43759000 Y=0.93759000 Z=0.56241000 -1: X=0.81241000 Y=0.31241000 Z=0.18759000 -1: X=0.31241000 Y=0.18759000 Z=0.81241000 -1: X=0.93759000 Y=0.56241000 Z=0.43759000 -1: X=0.68759000 Y=0.68759000 Z=0.68759000 Pt NPT= 781 R0=.000005000 RMT= 2.41 Z: 78.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.12500000 Y=0.20427000 Z=0.45427000 MULT=12 ISPLIT= 8 -2: X=0.04573000 Y=0.87500000 Z=0.70427000 -2: X=0.62500000 Y=0.29573000 Z=0.54573000 -2: X=0.45427000 Y=0.12500000 Z=0.20427000 -2: X=0.37500000 Y=0.79573000 Z=0.95427000 -2: X=0.95427000 Y=0.37500000 Z=0.79573000 -2: X=0.87500000 Y=0.70427000 Z=0.04573000 -2: X=0.54573000 Y=0.62500000 Z=0.29573000 -2: X=0.70427000 Y=0.04573000 Z=0.87500000 -2: X=0.20427000 Y=0.45427000 Z=0.12500000 -2: X=0.79573000 Y=0.95427000 Z=0.37500000 -2: X=0.29573000 Y=0.54573000 Z=0.62500000 Mo NPT= 781 R0=.000010000 RMT= 2.16 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -3: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 4 ISPLIT= 4 -3: X=0.87500000 Y=0.12500000 Z=0.62500000 -3: X=0.12500000 Y=0.62500000 Z=0.87500000 -3: X=0.62500000 Y=0.87500000 Z=0.12500000 N NPT= 781 R0=.000100000 RMT= 1.86 Z: 7.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503