CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 17.426110 10.008745 9.032513 90.000000 90.000000 90.000000 ATOM -1: X=0.33399000 Y=0.33682000 Z=0.01339000 MULT= 4 ISPLIT= 8 -1: X=0.66601000 Y=0.66318000 Z=0.51339000 -1: X=0.66601000 Y=0.33682000 Z=0.01339000 -1: X=0.33399000 Y=0.66318000 Z=0.51339000 Si NPT= 781 R0=.000100000 RMT= 1.50 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 -2: X=0.00000000 Y=0.34060000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.65940000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.79 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.30110000 Y=0.36140000 Z=0.37410000 MULT= 4 ISPLIT= 8 -3: X=0.69890000 Y=0.63860000 Z=0.87410000 -3: X=0.69890000 Y=0.36140000 Z=0.37410000 -3: X=0.30110000 Y=0.63860000 Z=0.87410000 N NPT= 781 R0=.000100000 RMT= 1.66 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 -4: X=0.00000000 Y=0.27370000 Z=0.43530000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.72630000 Z=0.93530000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000