P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 12.436666 7.633360 15.127258 90.000000 90.000000107.120000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Hg NPT= 781 R0=.000005000 RMT= 2.20 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09190000 Y=0.37030000 Z=0.34890000 MULT= 4 ISPLIT= 8 -2: X=0.90810000 Y=0.62970000 Z=0.65110000 -2: X=0.40810000 Y=0.12970000 Z=0.84890000 -2: X=0.59190000 Y=0.87030000 Z=0.15110000 Ag NPT= 781 R0=.000010000 RMT= 2.23 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=0.23380000 Y=0.20140000 Z=0.62950000 MULT= 4 ISPLIT= 8 -3: X=0.76620000 Y=0.79860000 Z=0.37050000 -3: X=0.26620000 Y=0.29860000 Z=0.12950000 -3: X=0.73380000 Y=0.70140000 Z=0.87050000 S NPT= 781 R0=.000100000 RMT= 1.71 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000