B LATTICE,NONEQUIV.ATOMS 6 74 Imma MODE OF CALC=RELA unit=bohr 15.857637 23.750078 11.741624 90.000000 90.000000 90.000000 ATOM -1: X=0.22997000 Y=0.25000000 Z=0.06417000 MULT= 4 ISPLIT= 8 -1: X=0.77003000 Y=0.75000000 Z=0.93583000 -1: X=0.22997000 Y=0.75000000 Z=0.93583000 -1: X=0.77003000 Y=0.25000000 Z=0.06417000 Si NPT= 781 R0=.000100000 RMT= 1.85 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.15464000 Z=0.50253000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.84536000 Z=0.49747000 -2: X=0.00000000 Y=0.65464000 Z=0.49747000 -2: X=0.00000000 Y=0.34536000 Z=0.50253000 Si NPT= 781 R0=.000100000 RMT= 1.85 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.11113000 Y=0.11297000 Z=0.00253000 MULT= 8 ISPLIT= 8 -3: X=0.88887000 Y=0.88703000 Z=0.99747000 -3: X=0.11113000 Y=0.61297000 Z=0.99747000 -3: X=0.88887000 Y=0.38703000 Z=0.00253000 -3: X=0.88887000 Y=0.11297000 Z=0.00253000 -3: X=0.11113000 Y=0.88703000 Z=0.99747000 -3: X=0.88887000 Y=0.61297000 Z=0.99747000 -3: X=0.11113000 Y=0.38703000 Z=0.00253000 B NPT= 781 R0=.000100000 RMT= 1.61 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.06943000 Z=0.22900000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.93057000 Z=0.77100000 -4: X=0.00000000 Y=0.56943000 Z=0.77100000 -4: X=0.00000000 Y=0.43057000 Z=0.22900000 B NPT= 781 R0=.000100000 RMT= 1.61 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.57471000 Z=0.22410000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.42529000 Z=0.77590000 -5: X=0.00000000 Y=0.07471000 Z=0.77590000 -5: X=0.00000000 Y=0.92529000 Z=0.22410000 B NPT= 781 R0=.000100000 RMT= 1.61 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.17526000 Y=0.50156000 Z=0.15560000 MULT= 8 ISPLIT= 8 -6: X=0.82474000 Y=0.49844000 Z=0.84440000 -6: X=0.17526000 Y=0.00156000 Z=0.84440000 -6: X=0.82474000 Y=0.99844000 Z=0.15560000 -6: X=0.82474000 Y=0.50156000 Z=0.15560000 -6: X=0.17526000 Y=0.49844000 Z=0.84440000 -6: X=0.82474000 Y=0.00156000 Z=0.84440000 -6: X=0.17526000 Y=0.99844000 Z=0.15560000 B NPT= 781 R0=.000100000 RMT= 1.61 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000