P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 22.854348 22.854348 22.854348 90.000000 90.000000 90.000000 ATOM -1: X=0.18795000 Y=0.30121000 Z=0.45555000 MULT=24 ISPLIT= 8 -1: X=0.81205000 Y=0.69879000 Z=0.54445000 -1: X=0.31205000 Y=0.69879000 Z=0.95555000 -1: X=0.68795000 Y=0.30121000 Z=0.04445000 -1: X=0.68795000 Y=0.19879000 Z=0.54445000 -1: X=0.31205000 Y=0.80121000 Z=0.45555000 -1: X=0.45555000 Y=0.18795000 Z=0.30121000 -1: X=0.54445000 Y=0.81205000 Z=0.69879000 -1: X=0.81205000 Y=0.80121000 Z=0.04445000 -1: X=0.18795000 Y=0.19879000 Z=0.95555000 -1: X=0.04445000 Y=0.81205000 Z=0.80121000 -1: X=0.95555000 Y=0.18795000 Z=0.19879000 -1: X=0.95555000 Y=0.31205000 Z=0.69879000 -1: X=0.04445000 Y=0.68795000 Z=0.30121000 -1: X=0.54445000 Y=0.68795000 Z=0.19879000 -1: X=0.45555000 Y=0.31205000 Z=0.80121000 -1: X=0.30121000 Y=0.45555000 Z=0.18795000 -1: X=0.69879000 Y=0.54445000 Z=0.81205000 -1: X=0.19879000 Y=0.54445000 Z=0.68795000 -1: X=0.80121000 Y=0.45555000 Z=0.31205000 -1: X=0.80121000 Y=0.04445000 Z=0.81205000 -1: X=0.19879000 Y=0.95555000 Z=0.18795000 -1: X=0.69879000 Y=0.95555000 Z=0.31205000 -1: X=0.30121000 Y=0.04445000 Z=0.68795000 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=0.15351000 Y=0.15351000 Z=0.15351000 MULT= 8 ISPLIT= 4 -2: X=0.84649000 Y=0.84649000 Z=0.84649000 -2: X=0.34649000 Y=0.84649000 Z=0.65351000 -2: X=0.65351000 Y=0.15351000 Z=0.34649000 -2: X=0.65351000 Y=0.34649000 Z=0.84649000 -2: X=0.34649000 Y=0.65351000 Z=0.15351000 -2: X=0.84649000 Y=0.65351000 Z=0.34649000 -2: X=0.15351000 Y=0.34649000 Z=0.65351000 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=0.26864000 Y=0.26864000 Z=0.26864000 MULT= 8 ISPLIT= 4 -3: X=0.73136000 Y=0.73136000 Z=0.73136000 -3: X=0.23136000 Y=0.73136000 Z=0.76864000 -3: X=0.76864000 Y=0.26864000 Z=0.23136000 -3: X=0.76864000 Y=0.23136000 Z=0.73136000 -3: X=0.23136000 Y=0.76864000 Z=0.26864000 -3: X=0.73136000 Y=0.76864000 Z=0.23136000 -3: X=0.26864000 Y=0.23136000 Z=0.76864000 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 Ti NPT= 781 R0=.000050000 RMT= 2.41 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=0.04010000 Y=0.45290000 Z=0.19200000 MULT=24 ISPLIT= 8 -5: X=0.95990000 Y=0.54710000 Z=0.80800000 -5: X=0.45990000 Y=0.54710000 Z=0.69200000 -5: X=0.54010000 Y=0.45290000 Z=0.30800000 -5: X=0.54010000 Y=0.04710000 Z=0.80800000 -5: X=0.45990000 Y=0.95290000 Z=0.19200000 -5: X=0.19200000 Y=0.04010000 Z=0.45290000 -5: X=0.80800000 Y=0.95990000 Z=0.54710000 -5: X=0.95990000 Y=0.95290000 Z=0.30800000 -5: X=0.04010000 Y=0.04710000 Z=0.69200000 -5: X=0.30800000 Y=0.95990000 Z=0.95290000 -5: X=0.69200000 Y=0.04010000 Z=0.04710000 -5: X=0.69200000 Y=0.45990000 Z=0.54710000 -5: X=0.30800000 Y=0.54010000 Z=0.45290000 -5: X=0.80800000 Y=0.54010000 Z=0.04710000 -5: X=0.19200000 Y=0.45990000 Z=0.95290000 -5: X=0.45290000 Y=0.19200000 Z=0.04010000 -5: X=0.54710000 Y=0.80800000 Z=0.95990000 -5: X=0.04710000 Y=0.80800000 Z=0.54010000 -5: X=0.95290000 Y=0.19200000 Z=0.45990000 -5: X=0.95290000 Y=0.30800000 Z=0.95990000 -5: X=0.04710000 Y=0.69200000 Z=0.04010000 -5: X=0.54710000 Y=0.69200000 Z=0.45990000 -5: X=0.45290000 Y=0.30800000 Z=0.54010000 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