F LATTICE,NONEQUIV.ATOMS 4 43 Fdd2 MODE OF CALC=RELA unit=bohr 15.335128 30.828992 9.949408 90.000000 90.000000 90.000000 ATOM -1: X=0.16940000 Y=0.17477000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83060000 Y=0.82523000 Z=0.00000000 -1: X=0.08060000 Y=0.42477000 Z=0.25000000 -1: X=0.41940000 Y=0.07523000 Z=0.25000000 P NPT= 781 R0=.000100000 RMT= 1.29 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08499000 Y=0.19398000 Z=0.23409000 MULT= 4 ISPLIT= 8 -2: X=0.91501000 Y=0.80602000 Z=0.23409000 -2: X=0.16501000 Y=0.44398000 Z=0.48409000 -2: X=0.33499000 Y=0.05602000 Z=0.48409000 O NPT= 781 R0=.000100000 RMT= 1.42 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=0.31958000 Y=0.11341000 Z=0.02563000 MULT= 4 ISPLIT= 8 -3: X=0.68042000 Y=0.88659000 Z=0.02563000 -3: X=0.93042000 Y=0.36341000 Z=0.27563000 -3: X=0.56958000 Y=0.13659000 Z=0.27563000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -4: X=0.00000000 Y=0.00000000 Z=0.60663000 MULT= 2 ISPLIT= 8 -4: X=0.25000000 Y=0.25000000 Z=0.85663000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000