P LATTICE,NONEQUIV.ATOMS 6 14 P21/n MODE OF CALC=RELA unit=bohr 10.548829 8.859414 20.485954 90.000000 90.000000 96.033000 ATOM -1: X=0.09280000 Y=0.38940000 Z=0.34920000 MULT= 4 ISPLIT= 8 -1: X=0.90720000 Y=0.61060000 Z=0.65080000 -1: X=0.40720000 Y=0.11060000 Z=0.84920000 -1: X=0.59280000 Y=0.88940000 Z=0.15080000 Y NPT= 781 R0=.000010000 RMT= 2.21 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35390000 Y=0.13840000 Z=0.60990000 MULT= 4 ISPLIT= 8 -2: X=0.64610000 Y=0.86160000 Z=0.39010000 -2: X=0.14610000 Y=0.36160000 Z=0.10990000 -2: X=0.85390000 Y=0.63840000 Z=0.89010000 Si NPT= 781 R0=.000100000 RMT= 1.41 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13470000 Y=0.29480000 Z=0.55140000 MULT= 4 ISPLIT= 8 -4: X=0.86530000 Y=0.70520000 Z=0.44860000 -4: X=0.36530000 Y=0.20520000 Z=0.05140000 -4: X=0.63470000 Y=0.79480000 Z=0.94860000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.45830000 Y=0.62350000 Z=0.31910000 MULT= 4 ISPLIT= 8 -5: X=0.54170000 Y=0.37650000 Z=0.68090000 -5: X=0.04170000 Y=0.87650000 Z=0.81910000 -5: X=0.95830000 Y=0.12350000 Z=0.18090000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25220000 Y=0.11840000 Z=0.20160000 MULT= 4 ISPLIT= 8 -6: X=0.74780000 Y=0.88160000 Z=0.79840000 -6: X=0.24780000 Y=0.38160000 Z=0.70160000 -6: X=0.75220000 Y=0.61840000 Z=0.29840000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000