R LATTICE,NONEQUIV.ATOMS 2 167 R-3c MODE OF CALC=RELA unit=bohr 15.155603 15.155603 20.983517 90.000000 90.000000120.000000 ATOM -1: X=0.04950000 Y=0.04950000 Z=0.04950000 MULT= 4 ISPLIT= 4 -1: X=0.95050000 Y=0.95050000 Z=0.95050000 -1: X=0.54950000 Y=0.54950000 Z=0.54950000 -1: X=0.45050000 Y=0.45050000 Z=0.45050000 N NPT= 781 R0=.000100000 RMT= 1.03 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 -2: X=0.27760000 Y=0.42990000 Z=0.94410000 MULT=12 ISPLIT= 8 -2: X=0.72240000 Y=0.57010000 Z=0.05590000 -2: X=0.42990000 Y=0.94410000 Z=0.27760000 -2: X=0.57010000 Y=0.05590000 Z=0.72240000 -2: X=0.77760000 Y=0.44410000 Z=0.92990000 -2: X=0.22240000 Y=0.55590000 Z=0.07010000 -2: X=0.94410000 Y=0.27760000 Z=0.42990000 -2: X=0.05590000 Y=0.72240000 Z=0.57010000 -2: X=0.44410000 Y=0.92990000 Z=0.77760000 -2: X=0.55590000 Y=0.07010000 Z=0.22240000 -2: X=0.92990000 Y=0.77760000 Z=0.44410000 -2: X=0.07010000 Y=0.22240000 Z=0.55590000 N NPT= 781 R0=.000100000 RMT= 1.03 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000