F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 10.635379 18.521206 36.239278 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.45800000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.54200000 Z=0.87500000 -1: X=0.37500000 Y=0.70800000 Z=0.87500000 -1: X=0.12500000 Y=0.79200000 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 -2: X=0.12500000 Y=0.12500000 Z=0.04200000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.95800000 -2: X=0.87500000 Y=0.37500000 Z=0.29200000 -2: X=0.12500000 Y=0.12500000 Z=0.20800000 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 ATOM -3: X=0.12500000 Y=0.12500000 Z=0.49900000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.50100000 -3: X=0.87500000 Y=0.37500000 Z=0.74900000 -3: X=0.12500000 Y=0.12500000 Z=0.75100000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000