P LATTICE,NONEQUIV.ATOMS 10 60 Pbcn MODE OF CALC=RELA unit=bohr 15.412606 24.810214 20.707619 90.000000 90.000000 90.000000 ATOM -1: X=0.24958000 Y=0.36525000 Z=0.07458000 MULT= 8 ISPLIT= 8 -1: X=0.75042000 Y=0.63475000 Z=0.92542000 -1: X=0.74958000 Y=0.86525000 Z=0.42542000 -1: X=0.25042000 Y=0.13475000 Z=0.57458000 -1: X=0.25042000 Y=0.86525000 Z=0.07458000 -1: X=0.74958000 Y=0.13475000 Z=0.92542000 -1: X=0.75042000 Y=0.36525000 Z=0.42542000 -1: X=0.24958000 Y=0.63475000 Z=0.57458000 Sn NPT= 781 R0=.000010000 RMT= 1.91 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.62621000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.37379000 Z=0.75000000 -2: X=0.50000000 Y=0.12621000 Z=0.25000000 -2: X=0.50000000 Y=0.87379000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.07537000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.92463000 Z=0.75000000 -3: X=0.50000000 Y=0.57537000 Z=0.25000000 -3: X=0.50000000 Y=0.42463000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.24690000 Y=0.35860000 Z=0.42370000 MULT= 8 ISPLIT= 8 -4: X=0.75310000 Y=0.64140000 Z=0.57630000 -4: X=0.74690000 Y=0.85860000 Z=0.07630000 -4: X=0.25310000 Y=0.14140000 Z=0.92370000 -4: X=0.25310000 Y=0.85860000 Z=0.42370000 -4: X=0.74690000 Y=0.14140000 Z=0.57630000 -4: X=0.75310000 Y=0.35860000 Z=0.07630000 -4: X=0.24690000 Y=0.64140000 Z=0.92370000 Na NPT= 781 R0=.000100000 RMT= 2.00 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.21170000 Y=0.42470000 Z=0.23590000 MULT= 8 ISPLIT= 8 -5: X=0.78830000 Y=0.57530000 Z=0.76410000 -5: X=0.71170000 Y=0.92470000 Z=0.26410000 -5: X=0.28830000 Y=0.07530000 Z=0.73590000 -5: X=0.28830000 Y=0.92470000 Z=0.23590000 -5: X=0.71170000 Y=0.07530000 Z=0.76410000 -5: X=0.78830000 Y=0.42470000 Z=0.26410000 -5: X=0.21170000 Y=0.57530000 Z=0.73590000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.21610000 Y=0.18430000 Z=0.40730000 MULT= 8 ISPLIT= 8 -6: X=0.78390000 Y=0.81570000 Z=0.59270000 -6: X=0.71610000 Y=0.68430000 Z=0.09270000 -6: X=0.28390000 Y=0.31570000 Z=0.90730000 -6: X=0.28390000 Y=0.68430000 Z=0.40730000 -6: X=0.71610000 Y=0.31570000 Z=0.59270000 -6: X=0.78390000 Y=0.18430000 Z=0.09270000 -6: X=0.21610000 Y=0.81570000 Z=0.90730000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02030000 Y=0.38470000 Z=0.03020000 MULT= 8 ISPLIT= 8 -7: X=0.97970000 Y=0.61530000 Z=0.96980000 -7: X=0.52030000 Y=0.88470000 Z=0.46980000 -7: X=0.47970000 Y=0.11530000 Z=0.53020000 -7: X=0.47970000 Y=0.88470000 Z=0.03020000 -7: X=0.52030000 Y=0.11530000 Z=0.96980000 -7: X=0.97970000 Y=0.38470000 Z=0.46980000 -7: X=0.02030000 Y=0.61530000 Z=0.53020000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.47890000 Y=0.34100000 Z=0.11520000 MULT= 8 ISPLIT= 8 -8: X=0.52110000 Y=0.65900000 Z=0.88480000 -8: X=0.97890000 Y=0.84100000 Z=0.38480000 -8: X=0.02110000 Y=0.15900000 Z=0.61520000 -8: X=0.02110000 Y=0.84100000 Z=0.11520000 -8: X=0.97890000 Y=0.15900000 Z=0.88480000 -8: X=0.52110000 Y=0.34100000 Z=0.38480000 -8: X=0.47890000 Y=0.65900000 Z=0.61520000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.19250000 Y=0.00120000 Z=0.02020000 MULT= 8 ISPLIT= 8 -9: X=0.80750000 Y=0.99880000 Z=0.97980000 -9: X=0.69250000 Y=0.50120000 Z=0.47980000 -9: X=0.30750000 Y=0.49880000 Z=0.52020000 -9: X=0.30750000 Y=0.50120000 Z=0.02020000 -9: X=0.69250000 Y=0.49880000 Z=0.97980000 -9: X=0.80750000 Y=0.00120000 Z=0.47980000 -9: X=0.19250000 Y=0.99880000 Z=0.52020000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.20920000 Y=0.22540000 Z=0.12570000 MULT= 8 ISPLIT= 8 -10: X=0.79080000 Y=0.77460000 Z=0.87430000 -10: X=0.70920000 Y=0.72540000 Z=0.37430000 -10: X=0.29080000 Y=0.27460000 Z=0.62570000 -10: X=0.29080000 Y=0.72540000 Z=0.12570000 -10: X=0.70920000 Y=0.27460000 Z=0.87430000 -10: X=0.79080000 Y=0.22540000 Z=0.37430000 -10: X=0.20920000 Y=0.77460000 Z=0.62570000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000