B LATTICE,NONEQUIV.ATOMS 3 204 Im-3 MODE OF CALC=RELA unit=bohr 16.230291 16.230291 16.230291 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 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=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.75000000 Y=0.75000000 Z=0.25000000 -2: X=0.25000000 Y=0.75000000 Z=0.75000000 -2: X=0.75000000 Y=0.25000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.15048000 Z=0.35275000 MULT=12 ISPLIT=15 -3: X=0.00000000 Y=0.84952000 Z=0.64725000 -3: X=0.00000000 Y=0.84952000 Z=0.35275000 -3: X=0.00000000 Y=0.15048000 Z=0.64725000 -3: X=0.35275000 Y=0.00000000 Z=0.15048000 -3: X=0.64725000 Y=0.00000000 Z=0.84952000 -3: X=0.64725000 Y=0.00000000 Z=0.15048000 -3: X=0.35275000 Y=0.00000000 Z=0.84952000 -3: X=0.15048000 Y=0.35275000 Z=0.00000000 -3: X=0.84952000 Y=0.64725000 Z=0.00000000 -3: X=0.15048000 Y=0.64725000 Z=0.00000000 -3: X=0.84952000 Y=0.35275000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000