B LATTICE,NONEQUIV.ATOMS 3 206 Ia-3 MODE OF CALC=RELA unit=bohr 18.516482 18.516482 18.516482 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.47 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 4 -2: X=0.75000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.75000000 Z=0.25000000 -2: X=0.75000000 Y=0.75000000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 1.86 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.10800000 Y=0.13720000 Z=0.31320000 MULT=24 ISPLIT= 8 -3: X=0.89200000 Y=0.86280000 Z=0.68680000 -3: X=0.89200000 Y=0.36280000 Z=0.31320000 -3: X=0.10800000 Y=0.63720000 Z=0.68680000 -3: X=0.10800000 Y=0.86280000 Z=0.18680000 -3: X=0.89200000 Y=0.13720000 Z=0.81320000 -3: X=0.31320000 Y=0.10800000 Z=0.13720000 -3: X=0.68680000 Y=0.89200000 Z=0.86280000 -3: X=0.89200000 Y=0.63720000 Z=0.18680000 -3: X=0.10800000 Y=0.36280000 Z=0.81320000 -3: X=0.68680000 Y=0.39200000 Z=0.13720000 -3: X=0.31320000 Y=0.60800000 Z=0.86280000 -3: X=0.31320000 Y=0.89200000 Z=0.36280000 -3: X=0.68680000 Y=0.10800000 Z=0.63720000 -3: X=0.68680000 Y=0.60800000 Z=0.36280000 -3: X=0.31320000 Y=0.39200000 Z=0.63720000 -3: X=0.13720000 Y=0.31320000 Z=0.10800000 -3: X=0.86280000 Y=0.68680000 Z=0.89200000 -3: X=0.86280000 Y=0.18680000 Z=0.10800000 -3: X=0.13720000 Y=0.81320000 Z=0.89200000 -3: X=0.13720000 Y=0.68680000 Z=0.39200000 -3: X=0.86280000 Y=0.31320000 Z=0.60800000 -3: X=0.86280000 Y=0.81320000 Z=0.39200000 -3: X=0.13720000 Y=0.18680000 Z=0.60800000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000