P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 12.663811 12.663811 12.663811 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37530000 Y=0.37530000 Z=0.37530000 MULT= 8 ISPLIT= 4 -2: X=0.62470000 Y=0.62470000 Z=0.62470000 -2: X=0.12470000 Y=0.62470000 Z=0.87530000 -2: X=0.87530000 Y=0.37530000 Z=0.12470000 -2: X=0.87530000 Y=0.12470000 Z=0.62470000 -2: X=0.12470000 Y=0.87530000 Z=0.37530000 -2: X=0.62470000 Y=0.87530000 Z=0.12470000 -2: X=0.37530000 Y=0.12470000 Z=0.87530000 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