P LATTICE,NONEQUIV.ATOMS 3 86 P42/n MODE OF CALC=RELA unit=bohr 13.826937 13.826937 9.372097 90.000000 90.000000 90.000000 ATOM -1: X=0.06178000 Y=0.63754000 Z=0.21485000 MULT= 8 ISPLIT= 8 -1: X=0.93822000 Y=0.36246000 Z=0.78515000 -1: X=0.36246000 Y=0.56178000 Z=0.71485000 -1: X=0.63754000 Y=0.43822000 Z=0.28515000 -1: X=0.43822000 Y=0.86246000 Z=0.21485000 -1: X=0.56178000 Y=0.13754000 Z=0.78515000 -1: X=0.13754000 Y=0.93822000 Z=0.71485000 -1: X=0.86246000 Y=0.06178000 Z=0.28515000 Ag NPT= 781 R0=.000010000 RMT= 2.14 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=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.42 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 -3: X=0.07640000 Y=0.19160000 Z=0.06210000 MULT= 8 ISPLIT= 8 -3: X=0.92360000 Y=0.80840000 Z=0.93790000 -3: X=0.80840000 Y=0.57640000 Z=0.56210000 -3: X=0.19160000 Y=0.42360000 Z=0.43790000 -3: X=0.42360000 Y=0.30840000 Z=0.06210000 -3: X=0.57640000 Y=0.69160000 Z=0.93790000 -3: X=0.69160000 Y=0.92360000 Z=0.56210000 -3: X=0.30840000 Y=0.07640000 Z=0.43790000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000