P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 12.559120 12.559120 12.559120 90.000000 90.000000 90.000000 ATOM -1: X=0.00500000 Y=0.00500000 Z=0.00500000 MULT= 4 ISPLIT= 4 -1: X=0.49500000 Y=0.99500000 Z=0.50500000 -1: X=0.50500000 Y=0.49500000 Z=0.99500000 -1: X=0.99500000 Y=0.50500000 Z=0.49500000 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 ATOM -2: X=0.36800000 Y=0.36800000 Z=0.36800000 MULT= 4 ISPLIT= 4 -2: X=0.13200000 Y=0.63200000 Z=0.86800000 -2: X=0.86800000 Y=0.13200000 Z=0.63200000 -2: X=0.63200000 Y=0.86800000 Z=0.13200000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.62700000 Y=0.62700000 Z=0.62700000 MULT= 4 ISPLIT= 4 -3: X=0.87300000 Y=0.37300000 Z=0.12700000 -3: X=0.12700000 Y=0.87300000 Z=0.37300000 -3: X=0.37300000 Y=0.12700000 Z=0.87300000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503