R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 10.319796 10.319796 28.871237 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.11 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34260000 Y=0.34260000 Z=0.34260000 MULT= 2 ISPLIT= 4 -2: X=0.65740000 Y=0.65740000 Z=0.65740000 Li NPT= 781 R0=.000100000 RMT= 1.59 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=0.23560000 Y=0.50059000 Z=0.89960000 MULT= 6 ISPLIT= 8 -3: X=0.76440000 Y=0.49941000 Z=0.10040000 -3: X=0.50059000 Y=0.89960000 Z=0.23560000 -3: X=0.49941000 Y=0.10040000 Z=0.76440000 -3: X=0.89960000 Y=0.23560000 Z=0.50059000 -3: X=0.10040000 Y=0.76440000 Z=0.49941000 Li NPT= 781 R0=.000100000 RMT= 1.59 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 -4: X=0.09290000 Y=0.38390000 Z=0.76590000 MULT= 6 ISPLIT= 8 -4: X=0.90710000 Y=0.61610000 Z=0.23410000 -4: X=0.38390000 Y=0.76590000 Z=0.09290000 -4: X=0.61610000 Y=0.23410000 Z=0.90710000 -4: X=0.76590000 Y=0.09290000 Z=0.38390000 -4: X=0.23410000 Y=0.90710000 Z=0.61610000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000