B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 12.734864 12.734864 16.438728 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.25000000 Y=0.75000000 Z=0.25000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.25000000 Y=0.25000000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.38 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.18000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.82000000 -2: X=0.00000000 Y=0.75000000 Z=0.43000000 -2: X=0.50000000 Y=0.75000000 Z=0.07000000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000