H LATTICE,NONEQUIV.ATOMS 5 163 P-31c MODE OF CALC=RELA unit=bohr 11.199084 11.199084 23.247978 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.12505000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.87495000 -1: X=0.00000000 Y=0.00000000 Z=0.62505000 -1: X=0.00000000 Y=0.00000000 Z=0.37495000 Ag NPT= 781 R0=.000010000 RMT= 2.12 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=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.12 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 -3: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.33333333 Y=0.66666667 Z=0.75000000 Hg NPT= 781 R0=.000005000 RMT= 2.44 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.02 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04500000 Y=0.39670000 Z=0.15850000 MULT=12 ISPLIT= 8 -5: X=0.95500000 Y=0.60330000 Z=0.84150000 -5: X=0.60330000 Y=0.64830000 Z=0.15850000 -5: X=0.39670000 Y=0.35170000 Z=0.84150000 -5: X=0.39670000 Y=0.04500000 Z=0.65850000 -5: X=0.60330000 Y=0.95500000 Z=0.34150000 -5: X=0.35170000 Y=0.95500000 Z=0.15850000 -5: X=0.64830000 Y=0.04500000 Z=0.84150000 -5: X=0.95500000 Y=0.35170000 Z=0.65850000 -5: X=0.04500000 Y=0.64830000 Z=0.34150000 -5: X=0.64830000 Y=0.60330000 Z=0.65850000 -5: X=0.35170000 Y=0.39670000 Z=0.34150000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000