85
XYZ file for : oct298 in space group P2(1)/n
  O        0.12741       -3.00504       -4.07303
  C       -4.41512        3.42018       -3.86721
  O       -1.61838        0.34726       -3.98671
  C       -4.74659        4.74139       -3.59336
  O        1.79404        0.65092       -3.46564
  C        0.59516       -2.47553       -3.17394
  C       -3.96858        2.58955       -2.84703
  C       -1.52225       -0.09406       -2.84524
  C        2.79897        4.92220       -2.53965
  C       -4.63029        5.23405       -2.29892
  C        1.40824        0.33768       -2.38924
  O        4.06627       -2.37180       -2.06872
  C        3.34374        5.95625       -1.78948
  C        2.64328        3.66022       -1.97726
  C       -1.28567       -6.51262       -1.65383
  C        2.94643       -2.12048       -1.92837
  C        6.13438        0.31027       -1.69323
  O       -3.07552       -3.20875       -1.77810
  C        6.37481        0.73799       -1.51163
  C       -3.85229        3.08221       -1.55259
  C        4.96271        1.03308       -1.49346
  C       -0.42363       -5.44193       -1.44970
 Ir        1.15012       -1.73621       -1.58314
  C       -4.18376        4.40342       -1.27874
  C       -2.40499       -2.29552       -1.45668
  C        6.60799       -0.51693       -0.99032
  C        5.28800        1.47718       -1.06180
 Ir       -1.37137       -0.78189       -1.22416
  O       -0.53320        3.50034       -1.10890
  C       -2.30443       -6.76794       -0.74453
  C        6.55496       -0.59950       -0.73392
  C       -0.04501        2.45853       -0.89560
  C        3.73406        5.73040       -0.47431
  C        3.03360        3.43436       -0.66209
 Ir        0.73026        0.83465       -0.69408
  C       -5.33510       -1.10059       -0.39490
  C       -3.34517        2.16469       -0.50686
  C       -0.58266       -4.62441       -0.33494
  C        4.22468        0.85001       -0.33189
  C       -6.57560       -1.57975       -0.01478
  C        5.76568       -1.05376       -0.01474
  C        4.44619        0.96122       -0.08637
  P       -3.00933        0.48832       -0.18314
  C        3.57721        4.46845        0.08985
  P        0.63150       -3.32107        0.01099
  P        2.71682        1.79727        0.05398
  C       -2.46351       -5.95251        0.37025
  C       -4.63513       -1.70820        0.23753
  C       -4.54966       -0.32147        0.26008
  C        5.81693       -0.78258        0.42765
  C       -5.83735       -2.33294        0.53285
  C       -4.66989       -0.17143        0.40284
  C        4.67887       -0.31456        0.43509
  C       -5.66405        0.44251        0.57440
  C       -1.60261       -4.87970        0.57393
  C       -6.96026       -1.57716        0.83761
  C       -6.86738       -0.18010        0.87148
  C        4.64531       -0.05767        0.62741
  C        2.02709       -4.28539        0.69745
  C       -2.89248        2.01598        0.70684
  C        1.91379       -5.64654        0.95632
  C       -7.16502       -1.12940        1.16233
  C        3.19999       -3.60977        1.01844
 Ir        0.12462       -1.31420        0.99227
  C        2.97341       -6.33204        1.53838
  C        4.25838       -4.29733        1.60009
  C       -5.25810        0.28096        1.57817
  C        4.14510       -5.65846        1.86116
  C       -6.51158       -0.19790        1.95576
  C       -2.25162        4.04293        1.94173
  C        2.84821        2.11352        1.86369
  C       -2.46524        2.66975        1.92071
  C       -1.34416       -1.52850        2.04218
  C        1.41370       -1.30270        2.31360
  C        4.07659        2.19702        2.51039
  C        1.67105        2.24287        2.58875
  O       -2.24252       -1.66487        2.75629
  C       -1.86655        4.67032        3.12095
  C       -2.29378        1.92396        3.08112
  O        2.13375       -1.22381        3.24549
  C        4.12432        2.41204        3.88304
  C        1.71879        2.45790        3.96140
  C       -1.69514        3.92245        4.28137
  C       -1.90876        2.54926        4.26035
  C        2.94722        2.54348        4.60808
