P LATTICE,NONEQUIV.ATOMS 10 55 Pbam MODE OF CALC=RELA unit=bohr 17.672719 19.403708 11.204186 90.000000 90.000000 90.000000 ATOM -1: X=0.12590000 Y=0.42410000 Z=0.26880000 MULT= 8 ISPLIT= 8 -1: X=0.87410000 Y=0.57590000 Z=0.73120000 -1: X=0.12590000 Y=0.42410000 Z=0.73120000 -1: X=0.87410000 Y=0.57590000 Z=0.26880000 -1: X=0.37410000 Y=0.92410000 Z=0.26880000 -1: X=0.62590000 Y=0.07590000 Z=0.73120000 -1: X=0.37410000 Y=0.92410000 Z=0.73120000 -1: X=0.62590000 Y=0.07590000 Z=0.26880000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.38060000 Y=0.16750000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.61940000 Y=0.83250000 Z=0.50000000 -2: X=0.11940000 Y=0.66750000 Z=0.50000000 -2: X=0.88060000 Y=0.33250000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11880000 Y=0.16160000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.88120000 Y=0.83840000 Z=0.00000000 -3: X=0.38120000 Y=0.66160000 Z=0.00000000 -3: X=0.61880000 Y=0.33840000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.23700000 Y=0.31800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.76300000 Y=0.68200000 Z=0.00000000 -5: X=0.26300000 Y=0.81800000 Z=0.00000000 -5: X=0.73700000 Y=0.18200000 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 -6: X=0.25500000 Y=0.34300000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.74500000 Y=0.65700000 Z=0.50000000 -6: X=0.24500000 Y=0.84300000 Z=0.50000000 -6: X=0.75500000 Y=0.15700000 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=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.00000000 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: 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 -9: X=0.24800000 Y=0.09000000 Z=0.24600000 MULT= 8 ISPLIT= 8 -9: X=0.75200000 Y=0.91000000 Z=0.75400000 -9: X=0.24800000 Y=0.09000000 Z=0.75400000 -9: X=0.75200000 Y=0.91000000 Z=0.24600000 -9: X=0.25200000 Y=0.59000000 Z=0.24600000 -9: X=0.74800000 Y=0.41000000 Z=0.75400000 -9: X=0.25200000 Y=0.59000000 Z=0.75400000 -9: X=0.74800000 Y=0.41000000 Z=0.24600000 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=0.00400000 Y=0.24960000 Z=0.24400000 MULT= 8 ISPLIT= 8 -10: X=0.99600000 Y=0.75040000 Z=0.75600000 -10: X=0.00400000 Y=0.24960000 Z=0.75600000 -10: X=0.99600000 Y=0.75040000 Z=0.24400000 -10: X=0.49600000 Y=0.74960000 Z=0.24400000 -10: X=0.50400000 Y=0.25040000 Z=0.75600000 -10: X=0.49600000 Y=0.74960000 Z=0.75600000 -10: X=0.50400000 Y=0.25040000 Z=0.24400000 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