P LATTICE,NONEQUIV.ATOMS 4 198 P213 MODE OF CALC=RELA unit=bohr 13.792922 13.792922 13.792922 90.000000 90.000000 90.000000 ATOM -1: X=0.09160000 Y=0.09160000 Z=0.09160000 MULT= 4 ISPLIT= 4 -1: X=0.40840000 Y=0.90840000 Z=0.59160000 -1: X=0.59160000 Y=0.40840000 Z=0.90840000 -1: X=0.90840000 Y=0.59160000 Z=0.40840000 Sn NPT= 781 R0=.000010000 RMT= 2.24 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.41440000 Y=0.41440000 Z=0.41440000 MULT= 4 ISPLIT= 4 -2: X=0.08560000 Y=0.58560000 Z=0.91440000 -2: X=0.91440000 Y=0.08560000 Z=0.58560000 -2: X=0.58560000 Y=0.91440000 Z=0.08560000 W NPT= 781 R0=.000005000 RMT= 1.76 Z: 74.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.55390000 Y=0.55390000 Z=0.55390000 MULT= 4 ISPLIT= 4 -3: X=0.94610000 Y=0.44610000 Z=0.05390000 -3: X=0.05390000 Y=0.94610000 Z=0.44610000 -3: X=0.44610000 Y=0.05390000 Z=0.94610000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.20300000 Y=0.52290000 Z=0.38620000 MULT=12 ISPLIT= 8 -4: X=0.29700000 Y=0.47710000 Z=0.88620000 -4: X=0.70300000 Y=0.97710000 Z=0.61380000 -4: X=0.38620000 Y=0.20300000 Z=0.52290000 -4: X=0.79700000 Y=0.02290000 Z=0.11380000 -4: X=0.11380000 Y=0.79700000 Z=0.02290000 -4: X=0.88620000 Y=0.29700000 Z=0.47710000 -4: X=0.61380000 Y=0.70300000 Z=0.97710000 -4: X=0.52290000 Y=0.38620000 Z=0.20300000 -4: X=0.97710000 Y=0.61380000 Z=0.70300000 -4: X=0.02290000 Y=0.11380000 Z=0.79700000 -4: X=0.47710000 Y=0.88620000 Z=0.29700000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000