B LATTICE,NONEQUIV.ATOMS 3 140 I4/mcm MODE OF CALC=RELA unit=bohr 10.943593 10.943593 20.440790 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 1.90 Z: 79.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16740000 Y=0.66740000 Z=0.11960000 MULT= 8 ISPLIT= 8 -3: X=0.83260000 Y=0.33260000 Z=0.88040000 -3: X=0.33260000 Y=0.16740000 Z=0.11960000 -3: X=0.66740000 Y=0.83260000 Z=0.88040000 -3: X=0.83260000 Y=0.33260000 Z=0.11960000 -3: X=0.16740000 Y=0.66740000 Z=0.88040000 -3: X=0.66740000 Y=0.83260000 Z=0.11960000 -3: X=0.33260000 Y=0.16740000 Z=0.88040000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000