CXY LATTICE,NONEQUIV.ATOMS 3 68 Ccca MODE OF CALC=RELA unit=bohr 11.300373 24.097599 11.298106 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.75000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.46 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.07460000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.92540000 Z=0.75000000 -2: X=0.00000000 Y=0.57460000 Z=0.75000000 -2: X=0.00000000 Y=0.42540000 Z=0.25000000 Cl NPT= 781 R0=.000100000 RMT= 1.47 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15570000 Y=0.14470000 Z=0.10050000 MULT= 8 ISPLIT= 8 -3: X=0.84430000 Y=0.85530000 Z=0.89950000 -3: X=0.15570000 Y=0.64470000 Z=0.89950000 -3: X=0.84430000 Y=0.35530000 Z=0.10050000 -3: X=0.84430000 Y=0.64470000 Z=0.60050000 -3: X=0.15570000 Y=0.35530000 Z=0.39950000 -3: X=0.84430000 Y=0.14470000 Z=0.39950000 -3: X=0.15570000 Y=0.85530000 Z=0.60050000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000