B LATTICE,NONEQUIV.ATOMS 2 204 Im-3 MODE OF CALC=RELA unit=bohr 14.223969 14.223969 14.223969 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.18800000 Z=0.30800000 MULT=12 ISPLIT=15 -1: X=0.00000000 Y=0.81200000 Z=0.69200000 -1: X=0.00000000 Y=0.81200000 Z=0.30800000 -1: X=0.00000000 Y=0.18800000 Z=0.69200000 -1: X=0.30800000 Y=0.00000000 Z=0.18800000 -1: X=0.69200000 Y=0.00000000 Z=0.81200000 -1: X=0.69200000 Y=0.00000000 Z=0.18800000 -1: X=0.30800000 Y=0.00000000 Z=0.81200000 -1: X=0.18800000 Y=0.30800000 Z=0.00000000 -1: X=0.81200000 Y=0.69200000 Z=0.00000000 -1: X=0.18800000 Y=0.69200000 Z=0.00000000 -1: X=0.81200000 Y=0.30800000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000