P LATTICE,NONEQUIV.ATOMS 2 198 P213 MODE OF CALC=RELA unit=bohr 9.182179 9.182179 9.182179 90.000000 90.000000 90.000000 ATOM -1: X=0.09700000 Y=0.09700000 Z=0.09700000 MULT= 4 ISPLIT= 4 -1: X=0.40300000 Y=0.90300000 Z=0.59700000 -1: X=0.59700000 Y=0.40300000 Z=0.90300000 -1: X=0.90300000 Y=0.59700000 Z=0.40300000 Al NPT= 781 R0=.000100000 RMT= 2.16 Z: 13.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.39300000 Y=0.39300000 Z=0.39300000 MULT= 4 ISPLIT= 4 -2: X=0.10700000 Y=0.60700000 Z=0.89300000 -2: X=0.89300000 Y=0.10700000 Z=0.60700000 -2: X=0.60700000 Y=0.89300000 Z=0.10700000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503