P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 25.452721 25.452721 25.452721 90.000000 90.000000 90.000000 ATOM -1: X=0.09284000 Y=0.13657000 Z=0.35155000 MULT=24 ISPLIT= 8 -1: X=0.63657000 Y=0.40716000 Z=0.14845000 -1: X=0.09284000 Y=0.86343000 Z=0.64845000 -1: X=0.35155000 Y=0.09284000 Z=0.13657000 -1: X=0.90716000 Y=0.86343000 Z=0.35155000 -1: X=0.36343000 Y=0.40716000 Z=0.85155000 -1: X=0.59284000 Y=0.14845000 Z=0.36343000 -1: X=0.36343000 Y=0.59284000 Z=0.14845000 -1: X=0.90716000 Y=0.13657000 Z=0.64845000 -1: X=0.64845000 Y=0.90716000 Z=0.13657000 -1: X=0.63657000 Y=0.59284000 Z=0.85155000 -1: X=0.40716000 Y=0.85155000 Z=0.36343000 -1: X=0.35155000 Y=0.90716000 Z=0.86343000 -1: X=0.40716000 Y=0.14845000 Z=0.63657000 -1: X=0.64845000 Y=0.09284000 Z=0.86343000 -1: X=0.59284000 Y=0.85155000 Z=0.63657000 -1: X=0.14845000 Y=0.63657000 Z=0.40716000 -1: X=0.13657000 Y=0.35155000 Z=0.09284000 -1: X=0.85155000 Y=0.36343000 Z=0.40716000 -1: X=0.86343000 Y=0.64845000 Z=0.09284000 -1: X=0.14845000 Y=0.36343000 Z=0.59284000 -1: X=0.86343000 Y=0.35155000 Z=0.90716000 -1: X=0.85155000 Y=0.63657000 Z=0.59284000 -1: X=0.13657000 Y=0.64845000 Z=0.90716000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35119000 Y=0.35119000 Z=0.35119000 MULT= 8 ISPLIT= 4 -2: X=0.85119000 Y=0.14881000 Z=0.14881000 -2: X=0.35119000 Y=0.64881000 Z=0.64881000 -2: X=0.64881000 Y=0.64881000 Z=0.35119000 -2: X=0.14881000 Y=0.14881000 Z=0.85119000 -2: X=0.14881000 Y=0.85119000 Z=0.14881000 -2: X=0.64881000 Y=0.35119000 Z=0.64881000 -2: X=0.85119000 Y=0.85119000 Z=0.85119000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -3: X=0.50000000 Y=0.25000000 Z=0.00000000 -3: X=0.75000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.75000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.25000000 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.33 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 4: X=0.50000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.33 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10510000 Y=0.38750000 Z=0.35170000 MULT=24 ISPLIT= 8 -5: X=0.88750000 Y=0.39490000 Z=0.14830000 -5: X=0.10510000 Y=0.61250000 Z=0.64830000 -5: X=0.35170000 Y=0.10510000 Z=0.38750000 -5: X=0.89490000 Y=0.61250000 Z=0.35170000 -5: X=0.11250000 Y=0.39490000 Z=0.85170000 -5: X=0.60510000 Y=0.14830000 Z=0.11250000 -5: X=0.11250000 Y=0.60510000 Z=0.14830000 -5: X=0.89490000 Y=0.38750000 Z=0.64830000 -5: X=0.64830000 Y=0.89490000 Z=0.38750000 -5: X=0.88750000 Y=0.60510000 Z=0.85170000 -5: X=0.39490000 Y=0.85170000 Z=0.11250000 -5: X=0.35170000 Y=0.89490000 Z=0.61250000 -5: X=0.39490000 Y=0.14830000 Z=0.88750000 -5: X=0.64830000 Y=0.10510000 Z=0.61250000 -5: X=0.60510000 Y=0.85170000 Z=0.88750000 -5: X=0.14830000 Y=0.88750000 Z=0.39490000 -5: X=0.38750000 Y=0.35170000 Z=0.10510000 -5: X=0.85170000 Y=0.11250000 Z=0.39490000 -5: X=0.61250000 Y=0.64830000 Z=0.10510000 -5: X=0.14830000 Y=0.11250000 Z=0.60510000 -5: X=0.61250000 Y=0.35170000 Z=0.89490000 -5: X=0.85170000 Y=0.88750000 Z=0.60510000 -5: X=0.38750000 Y=0.64830000 Z=0.89490000 As NPT= 781 R0=.000050000 RMT= 2.33 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10630000 Y=0.10630000 Z=0.10630000 MULT= 8 ISPLIT= 4 -6: X=0.60630000 Y=0.39370000 Z=0.39370000 -6: X=0.10630000 Y=0.89370000 Z=0.89370000 -6: X=0.89370000 Y=0.89370000 Z=0.10630000 -6: X=0.39370000 Y=0.39370000 Z=0.60630000 -6: X=0.39370000 Y=0.60630000 Z=0.39370000 -6: X=0.89370000 Y=0.10630000 Z=0.89370000 -6: X=0.60630000 Y=0.60630000 Z=0.60630000 As NPT= 781 R0=.000050000 RMT= 2.33 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503