P LATTICE,NONEQUIV.ATOMS 2 205 Pa-3 MODE OF CALC=RELA unit=bohr 10.070351 10.070351 10.070351 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -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 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 ATOM -2: X=0.37900000 Y=0.37900000 Z=0.37900000 MULT= 8 ISPLIT=15 -2: X=0.62100000 Y=0.62100000 Z=0.62100000 -2: X=0.12100000 Y=0.62100000 Z=0.87900000 -2: X=0.87900000 Y=0.37900000 Z=0.12100000 -2: X=0.87900000 Y=0.12100000 Z=0.62100000 -2: X=0.12100000 Y=0.87900000 Z=0.37900000 -2: X=0.62100000 Y=0.87900000 Z=0.12100000 -2: X=0.37900000 Y=0.12100000 Z=0.87900000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000