F LATTICE,NONEQUIV.ATOMS 3 43 Fdd2 MODE OF CALC=RELA unit=bohr 19.823227 24.318886 6.923579 90.000000 90.000000 90.000000 ATOM -1: X=0.13250000 Y=0.04670000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.86750000 Y=0.95330000 Z=0.00000000 -1: X=0.11750000 Y=0.29670000 Z=0.25000000 -1: X=0.38250000 Y=0.20330000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 1.98 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01670000 Y=0.16700000 Z=0.13470000 MULT= 4 ISPLIT= 8 -2: X=0.98330000 Y=0.83300000 Z=0.13470000 -2: X=0.23330000 Y=0.41700000 Z=0.38470000 -2: X=0.26670000 Y=0.08300000 Z=0.38470000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.65980000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.90980000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000