P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 10.627820 10.627820 10.627820 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 C NPT= 781 R0=.000100000 RMT= 1.03 Z: 6.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.11850000 Y=0.11850000 Z=0.11850000 MULT= 8 ISPLIT= 4 -2: X=0.88150000 Y=0.88150000 Z=0.88150000 -2: X=0.38150000 Y=0.88150000 Z=0.61850000 -2: X=0.61850000 Y=0.11850000 Z=0.38150000 -2: X=0.61850000 Y=0.38150000 Z=0.88150000 -2: X=0.38150000 Y=0.61850000 Z=0.11850000 -2: X=0.88150000 Y=0.61850000 Z=0.38150000 -2: X=0.11850000 Y=0.38150000 Z=0.61850000 O NPT= 781 R0=.000100000 RMT= 1.14 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503