P LATTICE,NONEQUIV.ATOMS 2 198 P213 MODE OF CALC=RELA unit=bohr 9.845473 9.845473 9.845473 90.000000 90.000000 90.000000 ATOM -1: X=0.09500000 Y=0.09500000 Z=0.09500000 MULT= 4 ISPLIT= 4 -1: X=0.40500000 Y=0.90500000 Z=0.59500000 -1: X=0.59500000 Y=0.40500000 Z=0.90500000 -1: X=0.90500000 Y=0.59500000 Z=0.40500000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.40500000 Y=0.40500000 Z=0.40500000 MULT= 4 ISPLIT= 4 -2: X=0.09500000 Y=0.59500000 Z=0.90500000 -2: X=0.90500000 Y=0.09500000 Z=0.59500000 -2: X=0.59500000 Y=0.90500000 Z=0.09500000 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