B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 11.451362 11.456276 14.489475 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 1.98 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.05 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06530000 Y=0.43470000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.93470000 Y=0.56530000 Z=0.00000000 -3: X=0.93470000 Y=0.43470000 Z=0.50000000 -3: X=0.06530000 Y=0.56530000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.05 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000