B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 15.830236 15.830236 14.137041 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 Pa NPT= 781 R0=.000005000 RMT= 2.00000 Z: 91.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.05700000 Z=0.20500000 MULT= 8 ISPLIT=15 -2: X=0.00000000 Y=0.94300000 Z=0.79500000 -2: X=0.19300000 Y=0.75000000 Z=0.45500000 -2: X=0.30700000 Y=0.75000000 Z=0.04500000 -2: X=0.00000000 Y=0.44300000 Z=0.20500000 -2: X=0.00000000 Y=0.55700000 Z=0.79500000 -2: X=0.30700000 Y=0.25000000 Z=0.95500000 -2: X=0.19300000 Y=0.25000000 Z=0.54500000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000