F LATTICE,NONEQUIV.ATOMS 4 43 Fdd2 MODE OF CALC=RELA unit=bohr 20.267313 24.846119 15.837795 90.000000 90.000000 90.000000 ATOM -1: X=0.29720000 Y=0.02770000 Z=0.14500000 MULT= 4 ISPLIT=15 -1: X=0.70280000 Y=0.97230000 Z=0.14500000 -1: X=0.95280000 Y=0.27770000 Z=0.39500000 -1: X=0.54720000 Y=0.22230000 Z=0.39500000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.25000000 Y=0.25000000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08020000 Y=0.13960000 Z=0.19310000 MULT= 4 ISPLIT=15 -3: X=0.91980000 Y=0.86040000 Z=0.19310000 -3: X=0.16980000 Y=0.38960000 Z=0.44310000 -3: X=0.33020000 Y=0.11040000 Z=0.44310000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.52930000 Y=0.12590000 Z=0.10310000 MULT= 4 ISPLIT=15 -4: X=0.47070000 Y=0.87410000 Z=0.10310000 -4: X=0.72070000 Y=0.37590000 Z=0.35310000 -4: X=0.77930000 Y=0.12410000 Z=0.35310000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000