R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.787649 9.787649 25.694986 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 1.85 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.67 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=0.13400000 Y=0.34401000 Z=0.76100000 MULT= 6 ISPLIT= 8 -3: X=0.86600000 Y=0.65599000 Z=0.23900000 -3: X=0.34401000 Y=0.76100000 Z=0.13400000 -3: X=0.65599000 Y=0.23900000 Z=0.86600000 -3: X=0.76100000 Y=0.13400000 Z=0.34401000 -3: X=0.23900000 Y=0.86600000 Z=0.65599000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000