P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.600402 14.600402 6.950224 90.000000 90.000000 90.000000 ATOM -1: X=0.17340000 Y=0.67340000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.82660000 Y=0.32660000 Z=0.50000000 -1: X=0.32660000 Y=0.17340000 Z=0.50000000 -1: X=0.67340000 Y=0.82660000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.62510000 Y=0.12510000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.37490000 Y=0.87490000 Z=0.00000000 -2: X=0.87490000 Y=0.62510000 Z=0.00000000 -2: X=0.12510000 Y=0.37490000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000