P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 9.724720 9.724720 9.724720 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 Hf NPT= 781 R0=.000005000 RMT= 2.30 Z: 72.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.41487000 Y=0.41487000 Z=0.41487000 MULT= 8 ISPLIT= 4 -2: X=0.58513000 Y=0.58513000 Z=0.58513000 -2: X=0.08513000 Y=0.58513000 Z=0.91487000 -2: X=0.91487000 Y=0.41487000 Z=0.08513000 -2: X=0.91487000 Y=0.08513000 Z=0.58513000 -2: X=0.08513000 Y=0.91487000 Z=0.41487000 -2: X=0.58513000 Y=0.91487000 Z=0.08513000 -2: X=0.41487000 Y=0.08513000 Z=0.91487000 N NPT= 781 R0=.000100000 RMT= 1.43 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503