F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 10.631599 18.659156 36.124005 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.49819000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.50181000 -1: X=0.87500000 Y=0.37500000 Z=0.74819000 -1: X=0.12500000 Y=0.12500000 Z=0.75181000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 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=0.45595000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.54405000 Z=0.87500000 -2: X=0.37500000 Y=0.70595000 Z=0.87500000 -2: X=0.12500000 Y=0.79405000 Z=0.12500000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.12500000 Y=0.12500000 Z=0.04254000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.95746000 -3: X=0.87500000 Y=0.37500000 Z=0.29254000 -3: X=0.12500000 Y=0.12500000 Z=0.20746000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000