B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 15.688128 15.688128 14.137608 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 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=0.00000000 Y=0.06130000 Z=0.19950000 MULT= 8 ISPLIT=15 -2: X=0.00000000 Y=0.93870000 Z=0.80050000 -2: X=0.18870000 Y=0.75000000 Z=0.44950000 -2: X=0.31130000 Y=0.75000000 Z=0.05050000 -2: X=0.00000000 Y=0.43870000 Z=0.19950000 -2: X=0.00000000 Y=0.56130000 Z=0.80050000 -2: X=0.31130000 Y=0.25000000 Z=0.94950000 -2: X=0.18870000 Y=0.25000000 Z=0.55050000 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