F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.237823 26.626241 46.496712 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.30380000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.69620000 -1: X=0.87500000 Y=0.37500000 Z=0.55380000 -1: X=0.12500000 Y=0.12500000 Z=0.94620000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.62500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.37500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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=0.12500000 MULT= 2 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.87500000 Nb NPT= 781 R0=.000010000 RMT= 2.31 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 -4: X=0.33990000 Y=0.02910000 Z=0.07096000 MULT= 8 ISPLIT= 8 -4: X=0.66010000 Y=0.97090000 Z=0.92904000 -4: X=0.58990000 Y=0.27910000 Z=0.92904000 -4: X=0.91010000 Y=0.22090000 Z=0.07096000 -4: X=0.66010000 Y=0.27910000 Z=0.32096000 -4: X=0.33990000 Y=0.22090000 Z=0.17904000 -4: X=0.91010000 Y=0.02910000 Z=0.17904000 -4: X=0.58990000 Y=0.97090000 Z=0.32096000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000