R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 14.188821 14.188821 14.502324 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 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= 1.66 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=0.19860000 Y=0.27410000 Z=0.92120000 MULT= 6 ISPLIT= 8 -3: X=0.80140000 Y=0.72590000 Z=0.07880000 -3: X=0.27410000 Y=0.92120000 Z=0.19860000 -3: X=0.72590000 Y=0.07880000 Z=0.80140000 -3: X=0.92120000 Y=0.19860000 Z=0.27410000 -3: X=0.07880000 Y=0.80140000 Z=0.72590000 F NPT= 781 R0=.000100000 RMT= 1.58 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000