P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 9.210525 9.210525 9.210525 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.23 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=0.41700000 Y=0.41700000 Z=0.41700000 MULT= 8 ISPLIT= 4 -2: X=0.58300000 Y=0.58300000 Z=0.58300000 -2: X=0.08300000 Y=0.58300000 Z=0.91700000 -2: X=0.91700000 Y=0.41700000 Z=0.08300000 -2: X=0.91700000 Y=0.08300000 Z=0.58300000 -2: X=0.08300000 Y=0.91700000 Z=0.41700000 -2: X=0.58300000 Y=0.91700000 Z=0.08300000 -2: X=0.41700000 Y=0.08300000 Z=0.91700000 N NPT= 781 R0=.000100000 RMT= 1.32 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503