R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.499465 9.499465 25.805910 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= 1.69 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 Pt NPT= 781 R0=.000005000 RMT= 1.90 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09850000 Y=0.37550000 Z=0.76150000 MULT= 6 ISPLIT= 8 -3: X=0.90150000 Y=0.62450000 Z=0.23850000 -3: X=0.37550000 Y=0.76150000 Z=0.09850000 -3: X=0.62450000 Y=0.23850000 Z=0.90150000 -3: X=0.76150000 Y=0.09850000 Z=0.37550000 -3: X=0.23850000 Y=0.90150000 Z=0.62450000 F NPT= 781 R0=.000100000 RMT= 1.63 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000