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Text File  |  1991-04-16  |  983b  |  33 lines
  1. TITL  example of unitcell format
  2. CELL  8.214 8.360 15.269 85.309 89.208 89.671
  3. SYMM CENTRE
  4. N     0.1426  0.8407  0.3218 
  5. C     0.0087  0.9316  0.2961 
  6. C     0.0400  0.9928  0.2075 
  7. C    -0.0757  1.0977  0.1554 
  8. C     0.1969  0.9467  0.1849 
  9. C     0.2939  0.9637  0.1069 
  10. C     0.4478  0.8928  0.1113 
  11. C     0.4941  0.8029  0.1834 
  12. N     0.6667  0.7331  0.1777 
  13. O     0.7268  0.6732  0.2441 
  14. O     0.7361  0.7483  0.1032 
  15. C     0.4178  0.7778  0.2618 
  16. C    0.4552  0.6773  0.3430 
  17. C    0.5479  0.7633  0.4038 
  18. C    0.2606  0.8545  0.2572 
  19. N     0.0472  0.5303  0.1984 
  20. C     0.1412  0.5384  0.1217 
  21. C     0.2856  0.4572  0.1238 
  22. C     0.4022  0.4536  0.0546 
  23. C     0.2872  0.3781  0.2052 
  24. C     0.3835  0.2635  0.2472 
  25. C     0.3631  0.2136  0.3354 
  26. C     0.2159  0.2533  0.3780 
  27. N     0.1962  0.1874  0.4619 
  28. O     0.0530  0.1807  0.4993 
  29. O     0.3001  0.1015  0.5066 
  30. C     0.0951  0.3635  0.3396 
  31. C   -0.0480  0.4223  0.3826 
  32. C   -0.2031  0.3255  0.3638 
  33. C    0.1399  0.4131  0.2542