F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 12.033776 20.915489 51.168115 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.54930000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.45070000 -1: X=0.87500000 Y=0.37500000 Z=0.79930000 -1: X=0.12500000 Y=0.12500000 Z=0.70070000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.87500000 Pd NPT= 781 R0=.000010000 RMT= 2.37 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=0.12500000 Y=0.12500000 Z=0.37440000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.62560000 -3: X=0.87500000 Y=0.37500000 Z=0.62440000 -3: X=0.12500000 Y=0.12500000 Z=0.87560000 Pd NPT= 781 R0=.000010000 RMT= 2.37 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 -4: X=0.12180000 Y=0.29120000 Z=0.06462000 MULT= 8 ISPLIT= 8 -4: X=0.87820000 Y=0.70880000 Z=0.93538000 -4: X=0.37180000 Y=0.54120000 Z=0.93538000 -4: X=0.12820000 Y=0.95880000 Z=0.06462000 -4: X=0.87820000 Y=0.54120000 Z=0.31462000 -4: X=0.12180000 Y=0.95880000 Z=0.18538000 -4: X=0.12820000 Y=0.29120000 Z=0.18538000 -4: X=0.37180000 Y=0.70880000 Z=0.31462000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000