B LATTICE,NONEQUIV.ATOMS 3 141 I41/amd MODE OF CALC=RELA unit=bohr 8.609592 8.609592 36.989499 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.19900000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.80100000 -1: X=0.00000000 Y=0.75000000 Z=0.44900000 -1: X=0.50000000 Y=0.75000000 Z=0.05100000 Li NPT= 781 R0=.000100000 RMT= 2.03 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=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.75000000 Z=0.62500000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.04836000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.95164000 -3: X=0.00000000 Y=0.75000000 Z=0.29836000 -3: X=0.50000000 Y=0.75000000 Z=0.20164000 Sn NPT= 781 R0=.000010000 RMT= 2.50 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000