P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 10.340581 10.340581 10.340581 90.000000 90.000000 90.000000 ATOM -1: X=0.42300000 Y=0.42300000 Z=0.42300000 MULT= 8 ISPLIT=15 -1: X=0.57700000 Y=0.57700000 Z=0.57700000 -1: X=0.07700000 Y=0.57700000 Z=0.92300000 -1: X=0.92300000 Y=0.42300000 Z=0.07700000 -1: X=0.92300000 Y=0.07700000 Z=0.57700000 -1: X=0.07700000 Y=0.92300000 Z=0.42300000 -1: X=0.57700000 Y=0.92300000 Z=0.07700000 -1: X=0.42300000 Y=0.07700000 Z=0.92300000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000