R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.478867 9.478867 24.619353 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.68 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 As NPT= 781 R0=.000050000 RMT= 1.68 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11800000 Y=0.33900000 Z=0.76500000 MULT= 6 ISPLIT= 8 -3: X=0.88200000 Y=0.66100000 Z=0.23500000 -3: X=0.33900000 Y=0.76500000 Z=0.11800000 -3: X=0.66100000 Y=0.23500000 Z=0.88200000 -3: X=0.76500000 Y=0.11800000 Z=0.33900000 -3: X=0.23500000 Y=0.88200000 Z=0.66100000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000