P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 22.882694 22.882694 22.882694 90.000000 90.000000 90.000000 ATOM -1: X=0.18764000 Y=0.30239000 Z=0.45532000 MULT=24 ISPLIT= 8 -1: X=0.81236000 Y=0.69761000 Z=0.54468000 -1: X=0.31236000 Y=0.69761000 Z=0.95532000 -1: X=0.68764000 Y=0.30239000 Z=0.04468000 -1: X=0.68764000 Y=0.19761000 Z=0.54468000 -1: X=0.31236000 Y=0.80239000 Z=0.45532000 -1: X=0.45532000 Y=0.18764000 Z=0.30239000 -1: X=0.54468000 Y=0.81236000 Z=0.69761000 -1: X=0.81236000 Y=0.80239000 Z=0.04468000 -1: X=0.18764000 Y=0.19761000 Z=0.95532000 -1: X=0.04468000 Y=0.81236000 Z=0.80239000 -1: X=0.95532000 Y=0.18764000 Z=0.19761000 -1: X=0.95532000 Y=0.31236000 Z=0.69761000 -1: X=0.04468000 Y=0.68764000 Z=0.30239000 -1: X=0.54468000 Y=0.68764000 Z=0.19761000 -1: X=0.45532000 Y=0.31236000 Z=0.80239000 -1: X=0.30239000 Y=0.45532000 Z=0.18764000 -1: X=0.69761000 Y=0.54468000 Z=0.81236000 -1: X=0.19761000 Y=0.54468000 Z=0.68764000 -1: X=0.80239000 Y=0.45532000 Z=0.31236000 -1: X=0.80239000 Y=0.04468000 Z=0.81236000 -1: X=0.19761000 Y=0.95532000 Z=0.18764000 -1: X=0.69761000 Y=0.95532000 Z=0.31236000 -1: X=0.30239000 Y=0.04468000 Z=0.68764000 Hg NPT= 781 R0=.000005000 RMT= 2.46 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=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.15368000 Y=0.15368000 Z=0.15368000 MULT= 8 ISPLIT= 4 -3: X=0.84632000 Y=0.84632000 Z=0.84632000 -3: X=0.34632000 Y=0.84632000 Z=0.65368000 -3: X=0.65368000 Y=0.15368000 Z=0.34632000 -3: X=0.65368000 Y=0.34632000 Z=0.84632000 -3: X=0.34632000 Y=0.65368000 Z=0.15368000 -3: X=0.84632000 Y=0.65368000 Z=0.34632000 -3: X=0.15368000 Y=0.34632000 Z=0.65368000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.26860000 Y=0.26860000 Z=0.26860000 MULT= 8 ISPLIT= 4 -4: X=0.73140000 Y=0.73140000 Z=0.73140000 -4: X=0.23140000 Y=0.73140000 Z=0.76860000 -4: X=0.76860000 Y=0.26860000 Z=0.23140000 -4: X=0.76860000 Y=0.23140000 Z=0.73140000 -4: X=0.23140000 Y=0.76860000 Z=0.26860000 -4: X=0.73140000 Y=0.76860000 Z=0.23140000 -4: X=0.26860000 Y=0.23140000 Z=0.76860000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04220000 Y=0.45060000 Z=0.19810000 MULT=24 ISPLIT= 8 -5: X=0.95780000 Y=0.54940000 Z=0.80190000 -5: X=0.45780000 Y=0.54940000 Z=0.69810000 -5: X=0.54220000 Y=0.45060000 Z=0.30190000 -5: X=0.54220000 Y=0.04940000 Z=0.80190000 -5: X=0.45780000 Y=0.95060000 Z=0.19810000 -5: X=0.19810000 Y=0.04220000 Z=0.45060000 -5: X=0.80190000 Y=0.95780000 Z=0.54940000 -5: X=0.95780000 Y=0.95060000 Z=0.30190000 -5: X=0.04220000 Y=0.04940000 Z=0.69810000 -5: X=0.30190000 Y=0.95780000 Z=0.95060000 -5: X=0.69810000 Y=0.04220000 Z=0.04940000 -5: X=0.69810000 Y=0.45780000 Z=0.54940000 -5: X=0.30190000 Y=0.54220000 Z=0.45060000 -5: X=0.80190000 Y=0.54220000 Z=0.04940000 -5: X=0.19810000 Y=0.45780000 Z=0.95060000 -5: X=0.45060000 Y=0.19810000 Z=0.04220000 -5: X=0.54940000 Y=0.80190000 Z=0.95780000 -5: X=0.04940000 Y=0.80190000 Z=0.54220000 -5: X=0.95060000 Y=0.19810000 Z=0.45780000 -5: X=0.95060000 Y=0.30190000 Z=0.95780000 -5: X=0.04940000 Y=0.69810000 Z=0.04220000 -5: X=0.54940000 Y=0.69810000 Z=0.45780000 -5: X=0.45060000 Y=0.30190000 Z=0.54220000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503