B LATTICE,NONEQUIV.ATOMS 4 217 I-43m MODE OF CALC=RELA unit=bohr 18.864191 18.864191 18.864191 90.000000 90.000000 90.000000 ATOM -1: X=0.32500000 Y=0.32500000 Z=0.32500000 MULT= 4 ISPLIT= 4 -1: X=0.32500000 Y=0.67500000 Z=0.67500000 -1: X=0.67500000 Y=0.67500000 Z=0.32500000 -1: X=0.67500000 Y=0.32500000 Z=0.67500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.35800000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.00000000 Y=0.64200000 Z=0.00000000 -2: X=0.00000000 Y=0.35800000 Z=0.00000000 -2: X=0.64200000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.64200000 -2: X=0.00000000 Y=0.00000000 Z=0.35800000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -3: X=0.10500000 Y=0.10500000 Z=0.10500000 MULT= 4 ISPLIT= 4 -3: X=0.10500000 Y=0.89500000 Z=0.89500000 -3: X=0.89500000 Y=0.89500000 Z=0.10500000 -3: X=0.89500000 Y=0.10500000 Z=0.89500000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.31000000 Y=0.31000000 Z=0.03800000 MULT=12 ISPLIT= 8 -4: X=0.31000000 Y=0.69000000 Z=0.96200000 -4: X=0.03800000 Y=0.31000000 Z=0.31000000 -4: X=0.69000000 Y=0.69000000 Z=0.03800000 -4: X=0.31000000 Y=0.96200000 Z=0.69000000 -4: X=0.69000000 Y=0.31000000 Z=0.96200000 -4: X=0.96200000 Y=0.69000000 Z=0.31000000 -4: X=0.69000000 Y=0.03800000 Z=0.69000000 -4: X=0.03800000 Y=0.69000000 Z=0.69000000 -4: X=0.69000000 Y=0.96200000 Z=0.31000000 -4: X=0.96200000 Y=0.31000000 Z=0.69000000 -4: X=0.31000000 Y=0.03800000 Z=0.31000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000