P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.013085 23.013085 23.013085 90.000000 90.000000 90.000000 ATOM -1: X=0.18707000 Y=0.30488000 Z=0.45466000 MULT=24 ISPLIT= 8 -1: X=0.81293000 Y=0.69512000 Z=0.54534000 -1: X=0.31293000 Y=0.69512000 Z=0.95466000 -1: X=0.68707000 Y=0.30488000 Z=0.04534000 -1: X=0.68707000 Y=0.19512000 Z=0.54534000 -1: X=0.31293000 Y=0.80488000 Z=0.45466000 -1: X=0.45466000 Y=0.18707000 Z=0.30488000 -1: X=0.54534000 Y=0.81293000 Z=0.69512000 -1: X=0.81293000 Y=0.80488000 Z=0.04534000 -1: X=0.18707000 Y=0.19512000 Z=0.95466000 -1: X=0.04534000 Y=0.81293000 Z=0.80488000 -1: X=0.95466000 Y=0.18707000 Z=0.19512000 -1: X=0.95466000 Y=0.31293000 Z=0.69512000 -1: X=0.04534000 Y=0.68707000 Z=0.30488000 -1: X=0.54534000 Y=0.68707000 Z=0.19512000 -1: X=0.45466000 Y=0.31293000 Z=0.80488000 -1: X=0.30488000 Y=0.45466000 Z=0.18707000 -1: X=0.69512000 Y=0.54534000 Z=0.81293000 -1: X=0.19512000 Y=0.54534000 Z=0.68707000 -1: X=0.80488000 Y=0.45466000 Z=0.31293000 -1: X=0.80488000 Y=0.04534000 Z=0.81293000 -1: X=0.19512000 Y=0.95466000 Z=0.18707000 -1: X=0.69512000 Y=0.95466000 Z=0.31293000 -1: X=0.30488000 Y=0.04534000 Z=0.68707000 Hg NPT= 781 R0=.000005000 RMT= 2.47 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 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.15408000 Y=0.15408000 Z=0.15408000 MULT= 8 ISPLIT= 4 -3: X=0.84592000 Y=0.84592000 Z=0.84592000 -3: X=0.34592000 Y=0.84592000 Z=0.65408000 -3: X=0.65408000 Y=0.15408000 Z=0.34592000 -3: X=0.65408000 Y=0.34592000 Z=0.84592000 -3: X=0.34592000 Y=0.65408000 Z=0.15408000 -3: X=0.84592000 Y=0.65408000 Z=0.34592000 -3: X=0.15408000 Y=0.34592000 Z=0.65408000 As NPT= 781 R0=.000050000 RMT= 2.24 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=0.26925000 Y=0.26925000 Z=0.26925000 MULT= 8 ISPLIT= 4 -4: X=0.73075000 Y=0.73075000 Z=0.73075000 -4: X=0.23075000 Y=0.73075000 Z=0.76925000 -4: X=0.76925000 Y=0.26925000 Z=0.23075000 -4: X=0.76925000 Y=0.23075000 Z=0.73075000 -4: X=0.23075000 Y=0.76925000 Z=0.26925000 -4: X=0.73075000 Y=0.76925000 Z=0.23075000 -4: X=0.26925000 Y=0.23075000 Z=0.76925000 As NPT= 781 R0=.000050000 RMT= 2.24 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=0.04540000 Y=0.44920000 Z=0.21140000 MULT=24 ISPLIT= 8 -5: X=0.95460000 Y=0.55080000 Z=0.78860000 -5: X=0.45460000 Y=0.55080000 Z=0.71140000 -5: X=0.54540000 Y=0.44920000 Z=0.28860000 -5: X=0.54540000 Y=0.05080000 Z=0.78860000 -5: X=0.45460000 Y=0.94920000 Z=0.21140000 -5: X=0.21140000 Y=0.04540000 Z=0.44920000 -5: X=0.78860000 Y=0.95460000 Z=0.55080000 -5: X=0.95460000 Y=0.94920000 Z=0.28860000 -5: X=0.04540000 Y=0.05080000 Z=0.71140000 -5: X=0.28860000 Y=0.95460000 Z=0.94920000 -5: X=0.71140000 Y=0.04540000 Z=0.05080000 -5: X=0.71140000 Y=0.45460000 Z=0.55080000 -5: X=0.28860000 Y=0.54540000 Z=0.44920000 -5: X=0.78860000 Y=0.54540000 Z=0.05080000 -5: X=0.21140000 Y=0.45460000 Z=0.94920000 -5: X=0.44920000 Y=0.21140000 Z=0.04540000 -5: X=0.55080000 Y=0.78860000 Z=0.95460000 -5: X=0.05080000 Y=0.78860000 Z=0.54540000 -5: X=0.94920000 Y=0.21140000 Z=0.45460000 -5: X=0.94920000 Y=0.28860000 Z=0.95460000 -5: X=0.05080000 Y=0.71140000 Z=0.04540000 -5: X=0.55080000 Y=0.71140000 Z=0.45460000 -5: X=0.44920000 Y=0.28860000 Z=0.54540000 Cl NPT= 781 R0=.000100000 RMT= 2.29 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= 2.29 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503