P LATTICE,NONEQUIV.ATOMS 3 198 P213 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= 4 -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 Pd NPT= 781 R0=.000010000 RMT= 2.15 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=0.65600000 Y=0.65600000 Z=0.65600000 MULT= 4 ISPLIT= 4 -2: X=0.84400000 Y=0.34400000 Z=0.15600000 -2: X=0.15600000 Y=0.84400000 Z=0.34400000 -2: X=0.34400000 Y=0.15600000 Z=0.84400000 F NPT= 781 R0=.000100000 RMT= 1.94 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.34200000 Y=0.34200000 Z=0.34200000 MULT= 4 ISPLIT= 4 -3: X=0.15800000 Y=0.65800000 Z=0.84200000 -3: X=0.84200000 Y=0.15800000 Z=0.65800000 -3: X=0.65800000 Y=0.84200000 Z=0.15800000 F NPT= 781 R0=.000100000 RMT= 1.94 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503