P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 22.226959 22.226959 22.226959 90.000000 90.000000 90.000000 ATOM -1: X=0.19348000 Y=0.30092000 Z=0.46022000 MULT=24 ISPLIT= 8 -1: X=0.80652000 Y=0.69908000 Z=0.53978000 -1: X=0.30652000 Y=0.69908000 Z=0.96022000 -1: X=0.69348000 Y=0.30092000 Z=0.03978000 -1: X=0.69348000 Y=0.19908000 Z=0.53978000 -1: X=0.30652000 Y=0.80092000 Z=0.46022000 -1: X=0.46022000 Y=0.19348000 Z=0.30092000 -1: X=0.53978000 Y=0.80652000 Z=0.69908000 -1: X=0.80652000 Y=0.80092000 Z=0.03978000 -1: X=0.19348000 Y=0.19908000 Z=0.96022000 -1: X=0.03978000 Y=0.80652000 Z=0.80092000 -1: X=0.96022000 Y=0.19348000 Z=0.19908000 -1: X=0.96022000 Y=0.30652000 Z=0.69908000 -1: X=0.03978000 Y=0.69348000 Z=0.30092000 -1: X=0.53978000 Y=0.69348000 Z=0.19908000 -1: X=0.46022000 Y=0.30652000 Z=0.80092000 -1: X=0.30092000 Y=0.46022000 Z=0.19348000 -1: X=0.69908000 Y=0.53978000 Z=0.80652000 -1: X=0.19908000 Y=0.53978000 Z=0.69348000 -1: X=0.80092000 Y=0.46022000 Z=0.30652000 -1: X=0.80092000 Y=0.03978000 Z=0.80652000 -1: X=0.19908000 Y=0.96022000 Z=0.19348000 -1: X=0.69908000 Y=0.96022000 Z=0.30652000 -1: X=0.30092000 Y=0.03978000 Z=0.69348000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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 Ti NPT= 781 R0=.000050000 RMT= 2.39 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 -3: X=0.04050000 Y=0.45440000 Z=0.19650000 MULT=24 ISPLIT= 8 -3: X=0.95950000 Y=0.54560000 Z=0.80350000 -3: X=0.45950000 Y=0.54560000 Z=0.69650000 -3: X=0.54050000 Y=0.45440000 Z=0.30350000 -3: X=0.54050000 Y=0.04560000 Z=0.80350000 -3: X=0.45950000 Y=0.95440000 Z=0.19650000 -3: X=0.19650000 Y=0.04050000 Z=0.45440000 -3: X=0.80350000 Y=0.95950000 Z=0.54560000 -3: X=0.95950000 Y=0.95440000 Z=0.30350000 -3: X=0.04050000 Y=0.04560000 Z=0.69650000 -3: X=0.30350000 Y=0.95950000 Z=0.95440000 -3: X=0.69650000 Y=0.04050000 Z=0.04560000 -3: X=0.69650000 Y=0.45950000 Z=0.54560000 -3: X=0.30350000 Y=0.54050000 Z=0.45440000 -3: X=0.80350000 Y=0.54050000 Z=0.04560000 -3: X=0.19650000 Y=0.45950000 Z=0.95440000 -3: X=0.45440000 Y=0.19650000 Z=0.04050000 -3: X=0.54560000 Y=0.80350000 Z=0.95950000 -3: X=0.04560000 Y=0.80350000 Z=0.54050000 -3: X=0.95440000 Y=0.19650000 Z=0.45950000 -3: X=0.95440000 Y=0.30350000 Z=0.95950000 -3: X=0.04560000 Y=0.69650000 Z=0.04050000 -3: X=0.54560000 Y=0.69650000 Z=0.45950000 -3: X=0.45440000 Y=0.30350000 Z=0.54050000 Cl NPT= 781 R0=.000100000 RMT= 2.16 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 -4: X=0.16130000 Y=0.16130000 Z=0.16130000 MULT= 8 ISPLIT= 4 -4: X=0.83870000 Y=0.83870000 Z=0.83870000 -4: X=0.33870000 Y=0.83870000 Z=0.66130000 -4: X=0.66130000 Y=0.16130000 Z=0.33870000 -4: X=0.66130000 Y=0.33870000 Z=0.83870000 -4: X=0.33870000 Y=0.66130000 Z=0.16130000 -4: X=0.83870000 Y=0.66130000 Z=0.33870000 -4: X=0.16130000 Y=0.33870000 Z=0.66130000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.26930000 Y=0.26930000 Z=0.26930000 MULT= 8 ISPLIT= 4 -5: X=0.73070000 Y=0.73070000 Z=0.73070000 -5: X=0.23070000 Y=0.73070000 Z=0.76930000 -5: X=0.76930000 Y=0.26930000 Z=0.23070000 -5: X=0.76930000 Y=0.23070000 Z=0.73070000 -5: X=0.23070000 Y=0.76930000 Z=0.26930000 -5: X=0.73070000 Y=0.76930000 Z=0.23070000 -5: X=0.26930000 Y=0.23070000 Z=0.76930000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 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= 2.16 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503