P LATTICE,NONEQUIV.ATOMS 3 111 P-42m MODE OF CALC=RELA unit=bohr 12.005430 12.005430 12.005430 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.27000000 Y=0.27000000 Z=0.22500000 MULT= 4 ISPLIT= 8 -3: X=0.27000000 Y=0.73000000 Z=0.77500000 -3: X=0.73000000 Y=0.73000000 Z=0.22500000 -3: X=0.73000000 Y=0.27000000 Z=0.77500000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000