R LATTICE,NONEQUIV.ATOMS 3 167 R-3c MODE OF CALC=RELA unit=bohr 24.510884 24.510884 24.461180 90.000000 90.000000120.000000 ATOM -1: X=0.14147000 Y=0.14147000 Z=0.14147000 MULT= 4 ISPLIT= 4 -1: X=0.85853000 Y=0.85853000 Z=0.85853000 -1: X=0.64147000 Y=0.64147000 Z=0.64147000 -1: X=0.35853000 Y=0.35853000 Z=0.35853000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.60495000 Y=0.89505000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.39505000 Y=0.10495000 Z=0.75000000 -2: X=0.89505000 Y=0.25000000 Z=0.60495000 -2: X=0.10495000 Y=0.75000000 Z=0.39505000 -2: X=0.25000000 Y=0.60495000 Z=0.89505000 -2: X=0.75000000 Y=0.39505000 Z=0.10495000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33426000 Y=0.93168000 Z=0.02020000 MULT=12 ISPLIT= 8 -3: X=0.66574000 Y=0.06832000 Z=0.97980000 -3: X=0.93168000 Y=0.02020000 Z=0.33426000 -3: X=0.06832000 Y=0.97980000 Z=0.66574000 -3: X=0.83426000 Y=0.52020000 Z=0.43168000 -3: X=0.16574000 Y=0.47980000 Z=0.56832000 -3: X=0.02020000 Y=0.33426000 Z=0.93168000 -3: X=0.97980000 Y=0.66574000 Z=0.06832000 -3: X=0.52020000 Y=0.43168000 Z=0.83426000 -3: X=0.47980000 Y=0.56832000 Z=0.16574000 -3: X=0.43168000 Y=0.83426000 Z=0.52020000 -3: X=0.56832000 Y=0.16574000 Z=0.47980000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000