B LATTICE,NONEQUIV.ATOMS 1 206 Ia-3 MODE OF CALC=RELA unit=bohr 13.099582 13.099582 13.099582 90.000000 90.000000 90.000000 ATOM -1: X=0.10040000 Y=0.10040000 Z=0.10040000 MULT= 8 ISPLIT= 4 -1: X=0.89960000 Y=0.89960000 Z=0.89960000 -1: X=0.89960000 Y=0.39960000 Z=0.10040000 -1: X=0.10040000 Y=0.60040000 Z=0.89960000 -1: X=0.10040000 Y=0.89960000 Z=0.39960000 -1: X=0.89960000 Y=0.10040000 Z=0.60040000 -1: X=0.89960000 Y=0.60040000 Z=0.39960000 -1: X=0.10040000 Y=0.39960000 Z=0.60040000 Ge NPT= 781 R0=.000050000 RMT= 2.26 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503