R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 18.540292 18.540292 21.175512 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 Ta NPT= 781 R0=.000005000 RMT= 2.01 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.60141000 Y=0.89859000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.39859000 Y=0.10141000 Z=0.75000000 -2: X=0.89859000 Y=0.25000000 Z=0.60141000 -2: X=0.10141000 Y=0.75000000 Z=0.39859000 -2: X=0.25000000 Y=0.60141000 Z=0.89859000 -2: X=0.75000000 Y=0.39859000 Z=0.10141000 Sr NPT= 781 R0=.000010000 RMT= 2.33 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=0.27890000 Y=0.95170000 Z=0.07960000 MULT=12 ISPLIT= 8 -3: X=0.72110000 Y=0.04830000 Z=0.92040000 -3: X=0.95170000 Y=0.07960000 Z=0.27890000 -3: X=0.04830000 Y=0.92040000 Z=0.72110000 -3: X=0.77890000 Y=0.57960000 Z=0.45170000 -3: X=0.22110000 Y=0.42040000 Z=0.54830000 -3: X=0.07960000 Y=0.27890000 Z=0.95170000 -3: X=0.92040000 Y=0.72110000 Z=0.04830000 -3: X=0.57960000 Y=0.45170000 Z=0.77890000 -3: X=0.42040000 Y=0.54830000 Z=0.22110000 -3: X=0.45170000 Y=0.77890000 Z=0.57960000 -3: X=0.54830000 Y=0.22110000 Z=0.42040000 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= 1.95 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000