R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.790671 9.790671 26.437266 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= 1.95 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 Bi NPT= 781 R0=.000005000 RMT= 1.92 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39900000 Y=0.81500000 Z=0.02600000 MULT= 6 ISPLIT= 8 -3: X=0.60100000 Y=0.18500000 Z=0.97400000 -3: X=0.81500000 Y=0.02600000 Z=0.39900000 -3: X=0.18500000 Y=0.97400000 Z=0.60100000 -3: X=0.02600000 Y=0.39900000 Z=0.81500000 -3: X=0.97400000 Y=0.60100000 Z=0.18500000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000