F LATTICE,NONEQUIV.ATOMS 2 70 Fddd MODE OF CALC=RELA unit=bohr 10.664480 18.097907 18.762524 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.87500000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 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=0.46000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.54000000 Z=0.87500000 -2: X=0.37500000 Y=0.71000000 Z=0.87500000 -2: X=0.12500000 Y=0.79000000 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