R LATTICE,NONEQUIV.ATOMS 3 161 R3c MODE OF CALC=RELA unit=bohr 9.750988 9.750988 31.331660 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 Ag NPT= 781 R0=.000010000 RMT= 2.47 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=0.49560000 Y=0.14500000 Z=0.02180000 MULT= 6 ISPLIT= 8 -2: X=0.14500000 Y=0.02180000 Z=0.49560000 -2: X=0.99560000 Y=0.52180000 Z=0.64500000 -2: X=0.02180000 Y=0.49560000 Z=0.14500000 -2: X=0.52180000 Y=0.64500000 Z=0.99560000 -2: X=0.64500000 Y=0.99560000 Z=0.52180000 O NPT= 781 R0=.000100000 RMT= 1.22 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 -3: X=0.22450000 Y=0.22450000 Z=0.22450000 MULT= 2 ISPLIT= 4 -3: X=0.72450000 Y=0.72450000 Z=0.72450000 N NPT= 781 R0=.000100000 RMT= 1.16 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000