R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 18.460169 18.460169 21.172869 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.01 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=0.60210000 Y=0.89790000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.39790000 Y=0.10210000 Z=0.75000000 -2: X=0.89790000 Y=0.25000000 Z=0.60210000 -2: X=0.10210000 Y=0.75000000 Z=0.39790000 -2: X=0.25000000 Y=0.60210000 Z=0.89790000 -2: X=0.75000000 Y=0.39790000 Z=0.10210000 Sr NPT= 781 R0=.000010000 RMT= 2.32 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 -3: X=0.27960000 Y=0.95180000 Z=0.08120000 MULT=12 ISPLIT= 8 -3: X=0.72040000 Y=0.04820000 Z=0.91880000 -3: X=0.95180000 Y=0.08120000 Z=0.27960000 -3: X=0.04820000 Y=0.91880000 Z=0.72040000 -3: X=0.77960000 Y=0.58120000 Z=0.45180000 -3: X=0.22040000 Y=0.41880000 Z=0.54820000 -3: X=0.08120000 Y=0.27960000 Z=0.95180000 -3: X=0.91880000 Y=0.72040000 Z=0.04820000 -3: X=0.58120000 Y=0.45180000 Z=0.77960000 -3: X=0.41880000 Y=0.54820000 Z=0.22040000 -3: X=0.45180000 Y=0.77960000 Z=0.58120000 -3: X=0.54820000 Y=0.22040000 Z=0.41880000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -4: X=0.75000000 Y=0.75000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.94 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000