P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 22.369255 32.067897 6.606105 90.000000 90.000000 90.000000 ATOM -1: X=0.13310000 Y=0.04520000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.86690000 Y=0.95480000 Z=0.50000000 -1: X=0.36690000 Y=0.54520000 Z=0.50000000 -1: X=0.63310000 Y=0.45480000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.13 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 -2: X=0.41000000 Y=0.14930000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.59000000 Y=0.85070000 Z=0.50000000 -2: X=0.09000000 Y=0.64930000 Z=0.50000000 -2: X=0.91000000 Y=0.35070000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.13 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=0.17690000 Y=0.22500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.82310000 Y=0.77500000 Z=0.00000000 -3: X=0.32310000 Y=0.72500000 Z=0.00000000 -3: X=0.67690000 Y=0.27500000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.28 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13960000 Y=0.45970000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.86040000 Y=0.54030000 Z=0.00000000 -4: X=0.36040000 Y=0.95970000 Z=0.00000000 -4: X=0.63960000 Y=0.04030000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.28 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.40290000 Y=0.35610000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.59710000 Y=0.64390000 Z=0.00000000 -5: X=0.09710000 Y=0.85610000 Z=0.00000000 -5: X=0.90290000 Y=0.14390000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.28 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.05780000 Y=0.15480000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.94220000 Y=0.84520000 Z=0.50000000 -6: X=0.44220000 Y=0.65480000 Z=0.50000000 -6: X=0.55780000 Y=0.34520000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.28550000 Y=0.43340000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.71450000 Y=0.56660000 Z=0.50000000 -8: X=0.21450000 Y=0.93340000 Z=0.50000000 -8: X=0.78550000 Y=0.06660000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.28410000 Y=0.09340000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.71590000 Y=0.90660000 Z=0.00000000 -10: X=0.21590000 Y=0.59340000 Z=0.00000000 -10: X=0.78410000 Y=0.40660000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.02840000 Y=0.33130000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.97160000 Y=0.66870000 Z=0.00000000 -11: X=0.47160000 Y=0.83130000 Z=0.00000000 -11: X=0.52840000 Y=0.16870000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.31000000 Y=0.25990000 Z=0.50000000 MULT= 4 ISPLIT= 8 -12: X=0.69000000 Y=0.74010000 Z=0.50000000 -12: X=0.19000000 Y=0.75990000 Z=0.50000000 -12: X=0.81000000 Y=0.24010000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000