B LATTICE,NONEQUIV.ATOMS 2 122 I-42d MODE OF CALC=RELA unit=bohr 9.405167 9.405167 18.019484 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=0.50000000 Z=0.25000000 Ge NPT= 781 R0=.000050000 RMT= 2.17 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=0.25650000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.25000000 Y=0.74350000 Z=0.87500000 -2: X=0.74350000 Y=0.75000000 Z=0.12500000 -2: X=0.75000000 Y=0.25650000 Z=0.87500000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000