CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 30.057984 13.258508 16.009004 90.000000 90.000000 70.986000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.62290000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.37710000 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 ATOM -2: X=0.75177000 Y=0.22966000 Z=0.37420000 MULT= 4 ISPLIT= 8 -2: X=0.24823000 Y=0.77034000 Z=0.62580000 -2: X=0.24823000 Y=0.27034000 Z=0.37420000 -2: X=0.75177000 Y=0.72966000 Z=0.62580000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.12380000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.87620000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.90012000 Y=0.00315000 Z=0.10451000 MULT= 4 ISPLIT= 8 -4: X=0.09988000 Y=0.99685000 Z=0.89549000 -4: X=0.09988000 Y=0.49685000 Z=0.10451000 -4: X=0.90012000 Y=0.50315000 Z=0.89549000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.89109000 Y=0.46790000 Z=0.34436000 MULT= 4 ISPLIT= 8 -5: X=0.10891000 Y=0.53210000 Z=0.65564000 -5: X=0.10891000 Y=0.03210000 Z=0.34436000 -5: X=0.89109000 Y=0.96790000 Z=0.65564000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000