P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.260639 23.260639 23.260639 90.000000 90.000000 90.000000 ATOM -1: X=0.19222000 Y=0.30183000 Z=0.45909000 MULT=24 ISPLIT= 8 -1: X=0.80778000 Y=0.69817000 Z=0.54091000 -1: X=0.30778000 Y=0.69817000 Z=0.95909000 -1: X=0.69222000 Y=0.30183000 Z=0.04091000 -1: X=0.69222000 Y=0.19817000 Z=0.54091000 -1: X=0.30778000 Y=0.80183000 Z=0.45909000 -1: X=0.45909000 Y=0.19222000 Z=0.30183000 -1: X=0.54091000 Y=0.80778000 Z=0.69817000 -1: X=0.80778000 Y=0.80183000 Z=0.04091000 -1: X=0.19222000 Y=0.19817000 Z=0.95909000 -1: X=0.04091000 Y=0.80778000 Z=0.80183000 -1: X=0.95909000 Y=0.19222000 Z=0.19817000 -1: X=0.95909000 Y=0.30778000 Z=0.69817000 -1: X=0.04091000 Y=0.69222000 Z=0.30183000 -1: X=0.54091000 Y=0.69222000 Z=0.19817000 -1: X=0.45909000 Y=0.30778000 Z=0.80183000 -1: X=0.30183000 Y=0.45909000 Z=0.19222000 -1: X=0.69817000 Y=0.54091000 Z=0.80778000 -1: X=0.19817000 Y=0.54091000 Z=0.69222000 -1: X=0.80183000 Y=0.45909000 Z=0.30778000 -1: X=0.80183000 Y=0.04091000 Z=0.80778000 -1: X=0.19817000 Y=0.95909000 Z=0.19222000 -1: X=0.69817000 Y=0.95909000 Z=0.30778000 -1: X=0.30183000 Y=0.04091000 Z=0.69222000 Hg NPT= 781 R0=.000005000 RMT= 2.49 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=0.15756000 Y=0.15756000 Z=0.15756000 MULT= 8 ISPLIT= 4 -2: X=0.84244000 Y=0.84244000 Z=0.84244000 -2: X=0.34244000 Y=0.84244000 Z=0.65756000 -2: X=0.65756000 Y=0.15756000 Z=0.34244000 -2: X=0.65756000 Y=0.34244000 Z=0.84244000 -2: X=0.34244000 Y=0.65756000 Z=0.15756000 -2: X=0.84244000 Y=0.65756000 Z=0.34244000 -2: X=0.15756000 Y=0.34244000 Z=0.65756000 As NPT= 781 R0=.000050000 RMT= 2.26 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=0.27197000 Y=0.27197000 Z=0.27197000 MULT= 8 ISPLIT= 4 -3: X=0.72803000 Y=0.72803000 Z=0.72803000 -3: X=0.22803000 Y=0.72803000 Z=0.77197000 -3: X=0.77197000 Y=0.27197000 Z=0.22803000 -3: X=0.77197000 Y=0.22803000 Z=0.72803000 -3: X=0.22803000 Y=0.77197000 Z=0.27197000 -3: X=0.72803000 Y=0.77197000 Z=0.22803000 -3: X=0.27197000 Y=0.22803000 Z=0.77197000 As NPT= 781 R0=.000050000 RMT= 2.26 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 Ti NPT= 781 R0=.000050000 RMT= 2.42 Z: 22.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04180000 Y=0.45286000 Z=0.19990000 MULT=24 ISPLIT= 8 -5: X=0.95820000 Y=0.54714000 Z=0.80010000 -5: X=0.45820000 Y=0.54714000 Z=0.69990000 -5: X=0.54180000 Y=0.45286000 Z=0.30010000 -5: X=0.54180000 Y=0.04714000 Z=0.80010000 -5: X=0.45820000 Y=0.95286000 Z=0.19990000 -5: X=0.19990000 Y=0.04180000 Z=0.45286000 -5: X=0.80010000 Y=0.95820000 Z=0.54714000 -5: X=0.95820000 Y=0.95286000 Z=0.30010000 -5: X=0.04180000 Y=0.04714000 Z=0.69990000 -5: X=0.30010000 Y=0.95820000 Z=0.95286000 -5: X=0.69990000 Y=0.04180000 Z=0.04714000 -5: X=0.69990000 Y=0.45820000 Z=0.54714000 -5: X=0.30010000 Y=0.54180000 Z=0.45286000 -5: X=0.80010000 Y=0.54180000 Z=0.04714000 -5: X=0.19990000 Y=0.45820000 Z=0.95286000 -5: X=0.45286000 Y=0.19990000 Z=0.04180000 -5: X=0.54714000 Y=0.80010000 Z=0.95820000 -5: X=0.04714000 Y=0.80010000 Z=0.54180000 -5: X=0.95286000 Y=0.19990000 Z=0.45820000 -5: X=0.95286000 Y=0.30010000 Z=0.95820000 -5: X=0.04714000 Y=0.69990000 Z=0.04180000 -5: X=0.54714000 Y=0.69990000 Z=0.45820000 -5: X=0.45286000 Y=0.30010000 Z=0.54180000 Br NPT= 781 R0=.000050000 RMT= 2.42 Z: 35.00000 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 Br NPT= 781 R0=.000050000 RMT= 2.42 Z: 35.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503