R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 10.489681 10.489681 29.557772 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.25 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23360000 Y=0.50779000 Z=0.89410000 MULT= 6 ISPLIT= 8 -2: X=0.76640000 Y=0.49221000 Z=0.10590000 -2: X=0.50779000 Y=0.89410000 Z=0.23360000 -2: X=0.49221000 Y=0.10590000 Z=0.76640000 -2: X=0.89410000 Y=0.23360000 Z=0.50779000 -2: X=0.10590000 Y=0.76640000 Z=0.49221000 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=0.34550000 Y=0.34550000 Z=0.34550000 MULT= 2 ISPLIT= 4 -3: X=0.65450000 Y=0.65450000 Z=0.65450000 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=0.09380000 Y=0.39360000 Z=0.76100000 MULT= 6 ISPLIT= 8 -4: X=0.90620000 Y=0.60640000 Z=0.23900000 -4: X=0.39360000 Y=0.76100000 Z=0.09380000 -4: X=0.60640000 Y=0.23900000 Z=0.90620000 -4: X=0.76100000 Y=0.09380000 Z=0.39360000 -4: X=0.23900000 Y=0.90620000 Z=0.60640000 O NPT= 781 R0=.000100000 RMT= 1.84 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000