P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 22.824112 22.824112 22.824112 90.000000 90.000000 90.000000 ATOM -1: X=0.18808000 Y=0.30102000 Z=0.45577000 MULT=24 ISPLIT= 8 -1: X=0.81192000 Y=0.69898000 Z=0.54423000 -1: X=0.31192000 Y=0.69898000 Z=0.95577000 -1: X=0.68808000 Y=0.30102000 Z=0.04423000 -1: X=0.68808000 Y=0.19898000 Z=0.54423000 -1: X=0.31192000 Y=0.80102000 Z=0.45577000 -1: X=0.45577000 Y=0.18808000 Z=0.30102000 -1: X=0.54423000 Y=0.81192000 Z=0.69898000 -1: X=0.81192000 Y=0.80102000 Z=0.04423000 -1: X=0.18808000 Y=0.19898000 Z=0.95577000 -1: X=0.04423000 Y=0.81192000 Z=0.80102000 -1: X=0.95577000 Y=0.18808000 Z=0.19898000 -1: X=0.95577000 Y=0.31192000 Z=0.69898000 -1: X=0.04423000 Y=0.68808000 Z=0.30102000 -1: X=0.54423000 Y=0.68808000 Z=0.19898000 -1: X=0.45577000 Y=0.31192000 Z=0.80102000 -1: X=0.30102000 Y=0.45577000 Z=0.18808000 -1: X=0.69898000 Y=0.54423000 Z=0.81192000 -1: X=0.19898000 Y=0.54423000 Z=0.68808000 -1: X=0.80102000 Y=0.45577000 Z=0.31192000 -1: X=0.80102000 Y=0.04423000 Z=0.81192000 -1: X=0.19898000 Y=0.95577000 Z=0.18808000 -1: X=0.69898000 Y=0.95577000 Z=0.31192000 -1: X=0.30102000 Y=0.04423000 Z=0.68808000 Hg NPT= 781 R0=.000005000 RMT= 2.45 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=0.15378000 Y=0.15378000 Z=0.15378000 MULT= 8 ISPLIT= 4 -2: X=0.84622000 Y=0.84622000 Z=0.84622000 -2: X=0.34622000 Y=0.84622000 Z=0.65378000 -2: X=0.65378000 Y=0.15378000 Z=0.34622000 -2: X=0.65378000 Y=0.34622000 Z=0.84622000 -2: X=0.34622000 Y=0.65378000 Z=0.15378000 -2: X=0.84622000 Y=0.65378000 Z=0.34622000 -2: X=0.15378000 Y=0.34622000 Z=0.65378000 As NPT= 781 R0=.000050000 RMT= 2.22 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 -3: X=0.26889000 Y=0.26889000 Z=0.26889000 MULT= 8 ISPLIT= 4 -3: X=0.73111000 Y=0.73111000 Z=0.73111000 -3: X=0.23111000 Y=0.73111000 Z=0.76889000 -3: X=0.76889000 Y=0.26889000 Z=0.23111000 -3: X=0.76889000 Y=0.23111000 Z=0.73111000 -3: X=0.23111000 Y=0.76889000 Z=0.26889000 -3: X=0.73111000 Y=0.76889000 Z=0.23111000 -3: X=0.26889000 Y=0.23111000 Z=0.76889000 As NPT= 781 R0=.000050000 RMT= 2.22 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04030000 Y=0.45350000 Z=0.19270000 MULT=24 ISPLIT= 8 -5: X=0.95970000 Y=0.54650000 Z=0.80730000 -5: X=0.45970000 Y=0.54650000 Z=0.69270000 -5: X=0.54030000 Y=0.45350000 Z=0.30730000 -5: X=0.54030000 Y=0.04650000 Z=0.80730000 -5: X=0.45970000 Y=0.95350000 Z=0.19270000 -5: X=0.19270000 Y=0.04030000 Z=0.45350000 -5: X=0.80730000 Y=0.95970000 Z=0.54650000 -5: X=0.95970000 Y=0.95350000 Z=0.30730000 -5: X=0.04030000 Y=0.04650000 Z=0.69270000 -5: X=0.30730000 Y=0.95970000 Z=0.95350000 -5: X=0.69270000 Y=0.04030000 Z=0.04650000 -5: X=0.69270000 Y=0.45970000 Z=0.54650000 -5: X=0.30730000 Y=0.54030000 Z=0.45350000 -5: X=0.80730000 Y=0.54030000 Z=0.04650000 -5: X=0.19270000 Y=0.45970000 Z=0.95350000 -5: X=0.45350000 Y=0.19270000 Z=0.04030000 -5: X=0.54650000 Y=0.80730000 Z=0.95970000 -5: X=0.04650000 Y=0.80730000 Z=0.54030000 -5: X=0.95350000 Y=0.19270000 Z=0.45970000 -5: X=0.95350000 Y=0.30730000 Z=0.95970000 -5: X=0.04650000 Y=0.69270000 Z=0.04030000 -5: X=0.54650000 Y=0.69270000 Z=0.45970000 -5: X=0.45350000 Y=0.30730000 Z=0.54030000 Cl NPT= 781 R0=.000100000 RMT= 2.18 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= 2.18 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503