P LATTICE,NONEQUIV.ATOMS 4 198 P213 MODE OF CALC=RELA unit=bohr 14.815453 14.815453 14.815453 90.000000 90.000000 90.000000 ATOM -1: X=0.68240000 Y=0.68240000 Z=0.68240000 MULT= 4 ISPLIT= 4 -1: X=0.81760000 Y=0.31760000 Z=0.18240000 -1: X=0.18240000 Y=0.81760000 Z=0.31760000 -1: X=0.31760000 Y=0.18240000 Z=0.81760000 Sn NPT= 781 R0=.000010000 RMT= 2.08 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=0.35100000 Y=0.35100000 Z=0.35100000 MULT= 4 ISPLIT= 4 -2: X=0.14900000 Y=0.64900000 Z=0.85100000 -2: X=0.85100000 Y=0.14900000 Z=0.64900000 -2: X=0.64900000 Y=0.85100000 Z=0.14900000 Sn NPT= 781 R0=.000010000 RMT= 2.08 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 -3: X=0.01100000 Y=0.01100000 Z=0.01100000 MULT= 4 ISPLIT= 4 -3: X=0.48900000 Y=0.98900000 Z=0.51100000 -3: X=0.51100000 Y=0.48900000 Z=0.98900000 -3: X=0.98900000 Y=0.51100000 Z=0.48900000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.11900000 Y=0.12500000 Z=0.63500000 MULT=12 ISPLIT= 8 -4: X=0.38100000 Y=0.87500000 Z=0.13500000 -4: X=0.61900000 Y=0.37500000 Z=0.36500000 -4: X=0.63500000 Y=0.11900000 Z=0.12500000 -4: X=0.88100000 Y=0.62500000 Z=0.86500000 -4: X=0.86500000 Y=0.88100000 Z=0.62500000 -4: X=0.13500000 Y=0.38100000 Z=0.87500000 -4: X=0.36500000 Y=0.61900000 Z=0.37500000 -4: X=0.12500000 Y=0.63500000 Z=0.11900000 -4: X=0.37500000 Y=0.36500000 Z=0.61900000 -4: X=0.62500000 Y=0.86500000 Z=0.88100000 -4: X=0.87500000 Y=0.13500000 Z=0.38100000 F NPT= 781 R0=.000100000 RMT= 1.88 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000