B LATTICE,NONEQUIV.ATOMS 4 217 I-43m MODE OF CALC=RELA unit=bohr 17.651365 17.651365 17.651365 90.000000 90.000000 90.000000 ATOM -1: X=0.32400000 Y=0.32400000 Z=0.32400000 MULT= 4 ISPLIT= 4 -1: X=0.32400000 Y=0.67600000 Z=0.67600000 -1: X=0.67600000 Y=0.67600000 Z=0.32400000 -1: X=0.67600000 Y=0.32400000 Z=0.67600000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.35510000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.00000000 Y=0.64490000 Z=0.00000000 -2: X=0.00000000 Y=0.35510000 Z=0.00000000 -2: X=0.64490000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.64490000 -2: X=0.00000000 Y=0.00000000 Z=0.35510000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -3: X=0.11200000 Y=0.11200000 Z=0.11200000 MULT= 4 ISPLIT= 4 -3: X=0.11200000 Y=0.88800000 Z=0.88800000 -3: X=0.88800000 Y=0.88800000 Z=0.11200000 -3: X=0.88800000 Y=0.11200000 Z=0.88800000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.31300000 Y=0.31300000 Z=0.03310000 MULT=12 ISPLIT= 8 -4: X=0.31300000 Y=0.68700000 Z=0.96690000 -4: X=0.03310000 Y=0.31300000 Z=0.31300000 -4: X=0.68700000 Y=0.68700000 Z=0.03310000 -4: X=0.31300000 Y=0.96690000 Z=0.68700000 -4: X=0.68700000 Y=0.31300000 Z=0.96690000 -4: X=0.96690000 Y=0.68700000 Z=0.31300000 -4: X=0.68700000 Y=0.03310000 Z=0.68700000 -4: X=0.03310000 Y=0.68700000 Z=0.68700000 -4: X=0.68700000 Y=0.96690000 Z=0.31300000 -4: X=0.96690000 Y=0.31300000 Z=0.68700000 -4: X=0.31300000 Y=0.03310000 Z=0.31300000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000