B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 11.334577 11.334577 20.838010 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Mo NPT= 781 R0=.000010000 RMT= 2.46 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16500000 Y=0.66500000 Z=0.13900000 MULT= 8 ISPLIT= 8 -2: X=0.83500000 Y=0.33500000 Z=0.86100000 -2: X=0.33500000 Y=0.16500000 Z=0.13900000 -2: X=0.66500000 Y=0.83500000 Z=0.86100000 -2: X=0.83500000 Y=0.33500000 Z=0.13900000 -2: X=0.16500000 Y=0.66500000 Z=0.86100000 -2: X=0.66500000 Y=0.83500000 Z=0.13900000 -2: X=0.33500000 Y=0.16500000 Z=0.86100000 Mo NPT= 781 R0=.000010000 RMT= 2.46 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.10 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.62500000 Y=0.12500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.37500000 Y=0.87500000 Z=0.00000000 -4: X=0.87500000 Y=0.62500000 Z=0.00000000 -4: X=0.12500000 Y=0.37500000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.92 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000