H LATTICE,NONEQUIV.ATOMS 6 186 P63mc MODE OF CALC=RELA unit=bohr 17.566894 17.566894 13.881928 90.000000 90.000000120.000000 ATOM -1: X=0.17400000 Y=0.82600000 Z=0.32000000 MULT= 6 ISPLIT= 8 -1: X=0.34800000 Y=0.17400000 Z=0.82000000 -1: X=0.82600000 Y=0.17400000 Z=0.82000000 -1: X=0.17400000 Y=0.34800000 Z=0.32000000 -1: X=0.65200000 Y=0.82600000 Z=0.32000000 -1: X=0.82600000 Y=0.65200000 Z=0.82000000 Li NPT= 781 R0=.000100000 RMT= 2.00 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.68800000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.18800000 Li NPT= 781 R0=.000100000 RMT= 2.00 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.48200000 Y=0.51800000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.96400000 Y=0.48200000 Z=0.50000000 -3: X=0.51800000 Y=0.48200000 Z=0.50000000 -3: X=0.48200000 Y=0.96400000 Z=0.00000000 -3: X=0.03600000 Y=0.51800000 Z=0.00000000 -3: X=0.51800000 Y=0.03600000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 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 -5: X=0.83000000 Y=0.17000000 Z=0.24200000 MULT= 6 ISPLIT= 8 -5: X=0.66000000 Y=0.83000000 Z=0.74200000 -5: X=0.17000000 Y=0.83000000 Z=0.74200000 -5: X=0.83000000 Y=0.66000000 Z=0.24200000 -5: X=0.34000000 Y=0.17000000 Z=0.24200000 -5: X=0.17000000 Y=0.34000000 Z=0.74200000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.28100000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.78100000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000