B LATTICE,NONEQUIV.ATOMS 3 204 Im-3 MODE OF CALC=RELA unit=bohr 16.296053 16.296053 16.296053 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.15173000 Z=0.35497000 MULT=12 ISPLIT=15 -3: X=0.00000000 Y=0.84827000 Z=0.64503000 -3: X=0.00000000 Y=0.84827000 Z=0.35497000 -3: X=0.00000000 Y=0.15173000 Z=0.64503000 -3: X=0.35497000 Y=0.00000000 Z=0.15173000 -3: X=0.64503000 Y=0.00000000 Z=0.84827000 -3: X=0.64503000 Y=0.00000000 Z=0.15173000 -3: X=0.35497000 Y=0.00000000 Z=0.84827000 -3: X=0.15173000 Y=0.35497000 Z=0.00000000 -3: X=0.84827000 Y=0.64503000 Z=0.00000000 -3: X=0.15173000 Y=0.64503000 Z=0.00000000 -3: X=0.84827000 Y=0.35497000 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