F LATTICE,NONEQUIV.ATOMS 3 43 Fdd2 MODE OF CALC=RELA unit=bohr 19.879919 24.239517 7.252769 90.000000 90.000000 90.000000 ATOM -1: X=0.13290000 Y=0.04580000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.86710000 Y=0.95420000 Z=0.00000000 -1: X=0.11710000 Y=0.29580000 Z=0.25000000 -1: X=0.38290000 Y=0.20420000 Z=0.25000000 Au NPT= 781 R0=.000005000 RMT= 1.99 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01660000 Y=0.16750000 Z=0.12680000 MULT= 4 ISPLIT= 8 -2: X=0.98340000 Y=0.83250000 Z=0.12680000 -2: X=0.23340000 Y=0.41750000 Z=0.37680000 -2: X=0.26660000 Y=0.08250000 Z=0.37680000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.68930000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.93930000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000