P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 11.245193 11.245193 11.245193 90.000000 90.000000 90.000000 ATOM -1: X=0.00030000 Y=0.00030000 Z=0.00030000 MULT= 4 ISPLIT= 4 -1: X=0.49970000 Y=0.99970000 Z=0.50030000 -1: X=0.50030000 Y=0.49970000 Z=0.99970000 -1: X=0.99970000 Y=0.50030000 Z=0.49970000 Pd NPT= 781 R0=.000010000 RMT= 2.40 Z: 46.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.38710000 Y=0.38710000 Z=0.38710000 MULT= 4 ISPLIT= 4 -2: X=0.11290000 Y=0.61290000 Z=0.88710000 -2: X=0.88710000 Y=0.11290000 Z=0.61290000 -2: X=0.61290000 Y=0.88710000 Z=0.11290000 As NPT= 781 R0=.000050000 RMT= 2.28 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.60810000 Y=0.60810000 Z=0.60810000 MULT= 4 ISPLIT= 4 -3: X=0.89190000 Y=0.39190000 Z=0.10810000 -3: X=0.10810000 Y=0.89190000 Z=0.39190000 -3: X=0.39190000 Y=0.10810000 Z=0.89190000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503