R LATTICE,NONEQUIV.ATOMS 3 166 R-3m MODE OF CALC=RELA unit=bohr 6.192255 6.192255 35.674060 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ag NPT= 781 R0=.000010000 RMT= 2.10 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 In NPT= 781 R0=.000010000 RMT= 2.19 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11000000 Y=0.11000000 Z=0.11000000 MULT= 2 ISPLIT= 4 -3: X=0.89000000 Y=0.89000000 Z=0.89000000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000