B LATTICE,NONEQUIV.ATOMS 2 140 I4/mcm MODE OF CALC=RELA unit=bohr 12.428729 12.428729 9.966416 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 2.27 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15600000 Y=0.65600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.84400000 Y=0.34400000 Z=0.00000000 -2: X=0.34400000 Y=0.15600000 Z=0.00000000 -2: X=0.65600000 Y=0.84400000 Z=0.00000000 Hf NPT= 781 R0=.000005000 RMT= 2.39 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000