B LATTICE,NONEQUIV.ATOMS 3 141 I41/amd MODE OF CALC=RELA unit=bohr 8.623387 8.623387 38.138453 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.20110000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.79890000 -1: X=0.00000000 Y=0.75000000 Z=0.45110000 -1: X=0.50000000 Y=0.75000000 Z=0.04890000 Li NPT= 781 R0=.000100000 RMT= 2.13 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 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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=0.04620000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.95380000 -3: X=0.00000000 Y=0.75000000 Z=0.29620000 -3: X=0.50000000 Y=0.75000000 Z=0.20380000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000