CXY LATTICE,NONEQUIV.ATOMS 11 63 Cmcm MODE OF CALC=RELA unit=bohr 33.102333 24.358570 20.996747 90.000000 90.000000 90.000000 ATOM -1: X=0.13055000 Y=0.41240000 Z=0.11679000 MULT= 8 ISPLIT= 8 -1: X=0.86945000 Y=0.58760000 Z=0.88321000 -1: X=0.13055000 Y=0.41240000 Z=0.38321000 -1: X=0.86945000 Y=0.58760000 Z=0.61679000 -1: X=0.86945000 Y=0.41240000 Z=0.11679000 -1: X=0.13055000 Y=0.58760000 Z=0.88321000 -1: X=0.86945000 Y=0.41240000 Z=0.38321000 -1: X=0.13055000 Y=0.58760000 Z=0.61679000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -2: X=0.18954000 Y=0.13115000 Z=0.00023000 MULT= 8 ISPLIT= 8 -2: X=0.81046000 Y=0.86885000 Z=0.99977000 -2: X=0.18954000 Y=0.13115000 Z=0.49977000 -2: X=0.81046000 Y=0.86885000 Z=0.50023000 -2: X=0.81046000 Y=0.13115000 Z=0.00023000 -2: X=0.18954000 Y=0.86885000 Z=0.99977000 -2: X=0.81046000 Y=0.13115000 Z=0.49977000 -2: X=0.18954000 Y=0.86885000 Z=0.50023000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -3: X=0.08412000 Y=0.14858000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.91588000 Y=0.85142000 Z=0.75000000 -3: X=0.91588000 Y=0.14858000 Z=0.25000000 -3: X=0.08412000 Y=0.85142000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -4: X=0.40674000 Y=0.39639000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.59326000 Y=0.60361000 Z=0.75000000 -4: X=0.59326000 Y=0.39639000 Z=0.25000000 -4: X=0.40674000 Y=0.60361000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.00000000 Y=0.25147000 Z=0.00300000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.74853000 Z=0.99700000 -5: X=0.00000000 Y=0.25147000 Z=0.49700000 -5: X=0.00000000 Y=0.74853000 Z=0.50300000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.56671000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.43329000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.35351000 Y=0.16292000 Z=0.13659000 MULT= 8 ISPLIT= 8 -7: X=0.64649000 Y=0.83708000 Z=0.86341000 -7: X=0.35351000 Y=0.16292000 Z=0.36341000 -7: X=0.64649000 Y=0.83708000 Z=0.63659000 -7: X=0.64649000 Y=0.16292000 Z=0.13659000 -7: X=0.35351000 Y=0.83708000 Z=0.86341000 -7: X=0.64649000 Y=0.16292000 Z=0.36341000 -7: X=0.35351000 Y=0.83708000 Z=0.63659000 Ge NPT= 781 R0=.000050000 RMT= 2.37 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24750000 Y=0.25675000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.75250000 Y=0.74325000 Z=0.75000000 -8: X=0.75250000 Y=0.25675000 Z=0.25000000 -8: X=0.24750000 Y=0.74325000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.37 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25078000 Y=0.05509000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.74922000 Y=0.94491000 Z=0.75000000 -9: X=0.74922000 Y=0.05509000 Z=0.25000000 -9: X=0.25078000 Y=0.94491000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.37 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.00000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.34352000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.65648000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 2.50000 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000