P LATTICE,NONEQUIV.ATOMS 3 212 P4332 MODE OF CALC=RELA unit=bohr 12.744502 12.744502 12.744502 90.000000 90.000000 90.000000 ATOM -1: X=0.05490000 Y=0.05490000 Z=0.05490000 MULT= 8 ISPLIT= 4 -1: X=0.69510000 Y=0.30490000 Z=0.80490000 -1: X=0.55490000 Y=0.44510000 Z=0.94510000 -1: X=0.44510000 Y=0.94510000 Z=0.55490000 -1: X=0.30490000 Y=0.80490000 Z=0.69510000 -1: X=0.80490000 Y=0.69510000 Z=0.30490000 -1: X=0.94510000 Y=0.55490000 Z=0.44510000 -1: X=0.19510000 Y=0.19510000 Z=0.19510000 Li NPT= 781 R0=.000100000 RMT= 1.30 Z: 3.00000 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=0.19160000 Z=0.44160000 MULT=24 ISPLIT= 8 -2: X=0.55840000 Y=0.37500000 Z=0.19160000 -2: X=0.62500000 Y=0.30840000 Z=0.55840000 -2: X=0.44160000 Y=0.12500000 Z=0.19160000 -2: X=0.37500000 Y=0.80840000 Z=0.94160000 -2: X=0.44160000 Y=0.87500000 Z=0.30840000 -2: X=0.62500000 Y=0.69160000 Z=0.94160000 -2: X=0.94160000 Y=0.62500000 Z=0.69160000 -2: X=0.87500000 Y=0.69160000 Z=0.05840000 -2: X=0.05840000 Y=0.87500000 Z=0.69160000 -2: X=0.05840000 Y=0.12500000 Z=0.80840000 -2: X=0.87500000 Y=0.30840000 Z=0.44160000 -2: X=0.94160000 Y=0.37500000 Z=0.80840000 -2: X=0.37500000 Y=0.19160000 Z=0.55840000 -2: X=0.55840000 Y=0.62500000 Z=0.30840000 -2: X=0.12500000 Y=0.80840000 Z=0.05840000 -2: X=0.19160000 Y=0.55840000 Z=0.37500000 -2: X=0.19160000 Y=0.44160000 Z=0.12500000 -2: X=0.30840000 Y=0.44160000 Z=0.87500000 -2: X=0.30840000 Y=0.55840000 Z=0.62500000 -2: X=0.69160000 Y=0.94160000 Z=0.62500000 -2: X=0.80840000 Y=0.94160000 Z=0.37500000 -2: X=0.80840000 Y=0.05840000 Z=0.12500000 -2: X=0.69160000 Y=0.05840000 Z=0.87500000 Pt NPT= 781 R0=.000005000 RMT= 1.75 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 8 ISPLIT= 4 -3: X=0.37500000 Y=0.62500000 Z=0.12500000 -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=0.12500000 Z=0.37500000 -3: X=0.12500000 Y=0.37500000 Z=0.62500000 -3: X=0.62500000 Y=0.87500000 Z=0.12500000 -3: X=0.87500000 Y=0.87500000 Z=0.87500000 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503