R LATTICE,NONEQUIV.ATOMS 3 167 R-3c MODE OF CALC=RELA unit=bohr 10.446596 10.446596 25.919295 90.000000 90.000000120.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.75000000 Y=0.75000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.49 Z: 47.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: 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 -3: X=0.69540000 Y=0.80460000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.30460000 Y=0.19540000 Z=0.75000000 -3: X=0.80460000 Y=0.25000000 Z=0.69540000 -3: X=0.19540000 Y=0.75000000 Z=0.30460000 -3: X=0.25000000 Y=0.69540000 Z=0.80460000 -3: X=0.75000000 Y=0.30460000 Z=0.19540000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000