R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 18.219416 18.219416 21.908537 90.000000 90.000000120.000000 ATOM -1: X=0.61366000 Y=0.88634000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.38634000 Y=0.11366000 Z=0.75000000 -1: X=0.88634000 Y=0.25000000 Z=0.61366000 -1: X=0.11366000 Y=0.75000000 Z=0.38634000 -1: X=0.25000000 Y=0.61366000 Z=0.88634000 -1: X=0.75000000 Y=0.38634000 Z=0.11366000 Sr NPT= 781 R0=.000010000 RMT= 2.38 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.75000000 Y=0.75000000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.35 Z: 48.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.11 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 -4: X=0.28510000 Y=0.95030000 Z=0.08320000 MULT=12 ISPLIT= 8 -4: X=0.71490000 Y=0.04970000 Z=0.91680000 -4: X=0.95030000 Y=0.08320000 Z=0.28510000 -4: X=0.04970000 Y=0.91680000 Z=0.71490000 -4: X=0.78510000 Y=0.58320000 Z=0.45030000 -4: X=0.21490000 Y=0.41680000 Z=0.54970000 -4: X=0.08320000 Y=0.28510000 Z=0.95030000 -4: X=0.91680000 Y=0.71490000 Z=0.04970000 -4: X=0.58320000 Y=0.45030000 Z=0.78510000 -4: X=0.41680000 Y=0.54970000 Z=0.21490000 -4: X=0.45030000 Y=0.78510000 Z=0.58320000 -4: X=0.54970000 Y=0.21490000 Z=0.41680000 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000