F LATTICE,NONEQUIV.ATOMS 3 43 Fdd2 MODE OF CALC=RELA unit=bohr 18.976819 29.036776 10.540514 90.000000 90.000000 90.000000 ATOM -1: X=0.58942000 Y=0.12636000 Z=0.09737000 MULT= 4 ISPLIT= 8 -1: X=0.41058000 Y=0.87364000 Z=0.09737000 -1: X=0.66058000 Y=0.37636000 Z=0.34737000 -1: X=0.83942000 Y=0.12364000 Z=0.34737000 Pd NPT= 781 R0=.000010000 RMT= 2.40 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 -2: X=0.00000000 Y=0.00000000 Z=0.35740000 MULT= 2 ISPLIT= 8 -2: X=0.25000000 Y=0.25000000 Z=0.60740000 Ge NPT= 781 R0=.000050000 RMT= 2.28 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08432000 Y=0.20303000 Z=0.09850000 MULT= 4 ISPLIT= 8 -3: X=0.91568000 Y=0.79697000 Z=0.09850000 -3: X=0.16568000 Y=0.45303000 Z=0.34850000 -3: X=0.33432000 Y=0.04697000 Z=0.34850000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000