P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 9.573353 9.573353 9.573353 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 Sn NPT= 781 R0=.000010000 RMT= 2.09 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=0.33500000 Y=0.33500000 Z=0.33500000 MULT= 8 ISPLIT= 4 -2: X=0.66500000 Y=0.66500000 Z=0.66500000 -2: X=0.16500000 Y=0.66500000 Z=0.83500000 -2: X=0.83500000 Y=0.33500000 Z=0.16500000 -2: X=0.83500000 Y=0.16500000 Z=0.66500000 -2: X=0.16500000 Y=0.83500000 Z=0.33500000 -2: X=0.66500000 Y=0.83500000 Z=0.16500000 -2: X=0.33500000 Y=0.16500000 Z=0.83500000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503