B LATTICE,NONEQUIV.ATOMS 3 214 I4132 MODE OF CALC=RELA unit=bohr 19.615357 19.615357 19.615357 90.000000 90.000000 90.000000 ATOM -1: X=0.36400000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -1: X=0.25000000 Y=0.11400000 Z=0.50000000 -1: X=0.25000000 Y=0.36400000 Z=0.00000000 -1: X=0.63600000 Y=0.50000000 Z=0.25000000 -1: X=0.88600000 Y=0.00000000 Z=0.25000000 -1: X=0.25000000 Y=0.88600000 Z=0.00000000 -1: X=0.75000000 Y=0.13600000 Z=0.00000000 -1: X=0.61400000 Y=0.00000000 Z=0.75000000 -1: X=0.50000000 Y=0.25000000 Z=0.11400000 -1: X=0.00000000 Y=0.25000000 Z=0.36400000 -1: X=0.50000000 Y=0.75000000 Z=0.38600000 -1: X=0.00000000 Y=0.75000000 Z=0.13600000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 4 -2: X=0.12500000 Y=0.87500000 Z=0.37500000 -2: X=0.87500000 Y=0.37500000 Z=0.12500000 -2: X=0.37500000 Y=0.12500000 Z=0.87500000 Au NPT= 781 R0=.000005000 RMT= 2.44 Z: 79.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.26600000 Y=0.26600000 Z=0.26600000 MULT= 8 ISPLIT= 4 -3: X=0.98400000 Y=0.01600000 Z=0.51600000 -3: X=0.26600000 Y=0.73400000 Z=0.23400000 -3: X=0.73400000 Y=0.23400000 Z=0.26600000 -3: X=0.51600000 Y=0.01600000 Z=0.48400000 -3: X=0.51600000 Y=0.98400000 Z=0.01600000 -3: X=0.73400000 Y=0.76600000 Z=0.23400000 -3: X=0.98400000 Y=0.98400000 Z=0.98400000 Te NPT= 781 R0=.000010000 RMT= 2.32 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503