P LATTICE,NONEQUIV.ATOMS 6 55 Pbam MODE OF CALC=RELA unit=bohr 16.488049 18.180488 11.797938 90.000000 90.000000 90.000000 ATOM -1: X=0.24354000 Y=0.03015000 Z=0.29006000 MULT= 8 ISPLIT= 8 -1: X=0.75646000 Y=0.96985000 Z=0.70994000 -1: X=0.24354000 Y=0.03015000 Z=0.70994000 -1: X=0.75646000 Y=0.96985000 Z=0.29006000 -1: X=0.25646000 Y=0.53015000 Z=0.29006000 -1: X=0.74354000 Y=0.46985000 Z=0.70994000 -1: X=0.25646000 Y=0.53015000 Z=0.70994000 -1: X=0.74354000 Y=0.46985000 Z=0.29006000 Hg NPT= 781 R0=.000005000 RMT= 2.32 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=0.43980000 Y=0.19410000 Z=0.23140000 MULT= 8 ISPLIT= 8 -2: X=0.56020000 Y=0.80590000 Z=0.76860000 -2: X=0.43980000 Y=0.19410000 Z=0.76860000 -2: X=0.56020000 Y=0.80590000 Z=0.23140000 -2: X=0.06020000 Y=0.69410000 Z=0.23140000 -2: X=0.93980000 Y=0.30590000 Z=0.76860000 -2: X=0.06020000 Y=0.69410000 Z=0.76860000 -2: X=0.93980000 Y=0.30590000 Z=0.23140000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.47013000 Y=0.35422000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.52987000 Y=0.64578000 Z=0.50000000 -3: X=0.02987000 Y=0.85422000 Z=0.50000000 -3: X=0.97013000 Y=0.14578000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.31 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 -4: X=0.03839000 Y=0.28768000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.96161000 Y=0.71232000 Z=0.00000000 -4: X=0.46161000 Y=0.78768000 Z=0.00000000 -4: X=0.53839000 Y=0.21232000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 1.66 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11730000 Y=0.12750000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.88270000 Y=0.87250000 Z=0.00000000 -5: X=0.38270000 Y=0.62750000 Z=0.00000000 -5: X=0.61730000 Y=0.37250000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -6: X=0.17640000 Y=0.41240000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.82360000 Y=0.58760000 Z=0.00000000 -6: X=0.32360000 Y=0.91240000 Z=0.00000000 -6: X=0.67640000 Y=0.08760000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000