B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 15.522210 15.522210 15.522210 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -1: X=0.25000000 Y=0.37500000 Z=0.00000000 -1: X=0.62500000 Y=0.50000000 Z=0.25000000 -1: X=0.25000000 Y=0.62500000 Z=0.50000000 -1: X=0.00000000 Y=0.25000000 Z=0.37500000 -1: X=0.00000000 Y=0.75000000 Z=0.12500000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08330000 Y=0.08330000 Z=0.08330000 MULT= 8 ISPLIT=15 -2: X=0.33330000 Y=0.66670000 Z=0.16670000 -2: X=0.08330000 Y=0.91670000 Z=0.41670000 -2: X=0.91670000 Y=0.41670000 Z=0.08330000 -2: X=0.16670000 Y=0.66670000 Z=0.83330000 -2: X=0.16670000 Y=0.33330000 Z=0.66670000 -2: X=0.91670000 Y=0.58330000 Z=0.41670000 -2: X=0.33330000 Y=0.33330000 Z=0.33330000 P NPT= 781 R0=.000100000 RMT= 2.00000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000