﻿Generated by CrystalMaker X for Windows (http://crystalmaker.com)


Coordinates for "BaNbIrO-chg(LS)opt"


Unit cell parameters:-
    a =   5.69640;    b =   5.69640;     c =  29.00510 Å
alpha =   90.0000; beta =   90.0000; gamma =  120.0000 °


Listing of all 88 visible atoms:
---------------------------------------------------------------------------------------
                Fractional Coordinates                  Orthogonal Coordinates [Å]          
Elmt Label      x           y           z               xor         yor         zor         
---------------------------------------------------------------------------------------
Ba      Ba1     0.000000    0.000000    0.127640       -0.02016     3.69318    -0.25764
Ba      Ba1     0.000000    0.000000    0.872360       -0.13778    25.24117    -1.76086
Ba      Ba1     0.666667    0.333333    0.460973        3.21480    13.36190    -0.84458
Ba      Ba1     0.333333    0.666667    0.794307        1.59400    22.79698    -4.40069
Ba      Ba1     0.666667    0.333333    0.205693        3.25512     5.97554    -0.32930
Ba      Ba1     0.333333    0.666667    0.539027        1.63432    15.41062    -3.88540
Ba      Ba1     0.000000    1.000000    0.127640        0.13114     3.29772    -5.93828
Ba      Ba1     0.000000    1.000000    0.872360        0.01352    24.84570    -7.44151
Ba      Ba1     1.000000    1.000000    0.872360        4.86928    25.07934    -4.47235
Ba      Ba1     1.000000    1.000000    0.127640        4.98690     3.53135    -2.96912
Ba      Ba1     1.000000    0.000000    0.127640        4.83561     3.92682     2.71152
Ba      Ba1     1.000000    0.000000    0.872360        4.71799    25.47481     1.20830
Ba      Ba2     1.000000    0.000000    0.712700        4.74320    20.85515     1.53057
Ba      Ba2     0.000000    1.000000    0.287300        0.10592     7.91737    -6.26056
Ba      Ba2     0.000000    1.000000    0.712700        0.03873    20.22605    -7.11923
Ba      Ba2     1.000000    0.000000    0.287300        4.81039     8.54648     2.38924
Ba      Ba2     1.000000    1.000000    0.287300        4.96169     8.15101    -3.29140
Ba      Ba2     1.000000    1.000000    0.712700        4.89450    20.45968    -4.15007
Ba      Ba2     0.000000    0.000000    0.287300       -0.04538     8.31284    -0.57992
Ba      Ba2     0.000000    0.000000    0.712700       -0.11256    20.62151    -1.43859
Ba      Ba2     0.666667    0.333333    0.620633        3.18959    17.98156    -1.16686
Ba      Ba2     0.333333    0.666667    0.953967        1.56878    27.41664    -4.72296
Ba      Ba2     0.666667    0.333333    0.046033        3.28034     1.35588    -0.00703
Ba      Ba2     0.333333    0.666667    0.379367        1.65954    10.79096    -3.56313
Ir      Ir3     1.000000    1.000000    0.588310        4.91414    16.86054    -3.89899
Ir      Ir3     0.000000    1.000000    0.411690        0.08627    11.51652    -6.51164
Ir      Ir3     0.000000    1.000000    0.588310        0.05838    16.62690    -6.86815
Ir      Ir3     0.333333    0.666667    0.254977        1.67918     7.19182    -3.31205
Ir      Ir3     0.000000    0.000000    0.411690       -0.06502    11.91198    -0.83100
Ir      Ir3     1.000000    0.000000    0.411690        4.79075    12.14562     2.13816
Ir      Ir3     1.000000    0.000000    0.588310        4.76285    17.25601     1.78165
Ir      Ir3     0.666667    0.333333    0.745023        3.16994    21.58070    -1.41794
Ir      Ir3     0.333333    0.666667    0.078357        1.70708     2.08144    -2.95554
Ir      Ir3     0.666667    0.333333    0.921643        3.14205    26.69109    -1.77445
Ir      Ir3     1.000000    1.000000    0.411690        4.94204    11.75016    -3.54248
Ir      Ir3     0.000000    0.000000    0.588310       -0.09292    17.02237    -1.18751
Nb      Nb4     1.000000    0.000000    0.000000        4.85577     0.23364     2.96916
Nb      Nb4     0.000000    1.000000    1.000000       -0.00664    28.53888    -7.69915
Nb      Nb4     0.000000    1.000000    0.000000        0.15129    -0.39546    -5.68064
Nb      Nb4     1.000000    0.000000    1.000000        4.69783    29.16799     0.95065
Nb      Nb4     0.000000    0.000000    1.000000       -0.15794    28.93435    -2.01851
Nb      Nb4     1.000000    1.000000    0.000000        5.00706    -0.16183    -2.71148
Nb      Nb4     1.000000    1.000000    1.000000        4.84912    28.77252    -4.72999
Nb      Nb4     0.000000    0.000000    0.000000        0.00000     0.00000     0.00000
Nb      Nb4     0.666667    0.333333    0.333333        3.23496     9.66872    -0.58694
Nb      Nb4     0.333333    0.666667    0.666667        1.61416    19.10380    -4.14305
Ir      Ir5     1.000000    0.000000    0.500000        4.77680    14.70081     1.95991
Ir      Ir5     1.000000    1.000000    0.500000        4.92809    14.30535    -3.72073
Ir      Ir5     0.000000    0.000000    0.500000       -0.07897    14.46717    -1.00925
Ir      Ir5     0.666667    0.333333    0.833333        3.15599    24.13589    -1.59620
Ir      Ir5     0.333333    0.666667    0.166667        1.69313     4.63663    -3.13379
Ir      Ir5     0.000000    1.000000    0.500000        0.07233    14.07171    -6.68990
 O       O6     0.499693    0.999387    0.122557        2.55824     3.26762    -4.44087
 O       O6     0.833027    0.666053    0.789223        4.02111    22.76689    -2.90327
 O       O6     0.499693    0.500307    0.122557        2.48273     3.46499    -1.60577
 O       O6     0.833027    0.166973    0.789223        3.94560    22.96426    -0.06818
 O       O6     0.833640    0.667280    0.544110        4.06298    15.67435    -2.41366
 O       O6     0.166973    0.333947    0.210777        0.82802     6.00563    -1.82671
 O       O6     0.833640    0.166360    0.544110        3.98720    15.87245     0.43189
 O       O6     0.667280    0.833640    0.455890        3.29428    13.01711    -3.67457
 O       O6     0.166360    0.332720    0.455890        0.78614    13.09817    -2.31633
 O       O6     0.166360    0.833640    0.455890        0.86193    12.90007    -5.16188
 O       O6     0.332720    0.166360    0.544110        1.55484    15.75541    -1.05542
 O       O6     0.333947    0.166973    0.789223        1.52218    22.84765    -1.55003
 O       O6     0.000613    0.500307    0.122557        0.05932     3.34839    -3.08762
 O       O6     0.166973    0.833027    0.210777        0.90353     5.80826    -4.66181
 O       O6     0.999387    0.499693    0.877443        4.78981    25.42414    -1.64236
 O       O6     0.666053    0.833027    0.210777        3.32694     5.92487    -3.17996
 O       O6     0.500307    0.000613    0.877443        2.29088    25.50490    -0.28912
 O       O6     0.500307    0.499693    0.877443        2.36639    25.30753    -3.12421
 O       O7     0.170580    0.829420    0.628210        0.85457    17.88869    -5.47320
 O       O7     0.658840    0.829420    0.628210        3.22544    18.00277    -4.02348
 O       O7     0.829420    0.170580    0.371790        3.99456    10.88383     0.74322
 O       O7     0.341160    0.170580    0.371790        1.62368    10.76975    -0.70651
 O       O7     0.829420    0.658840    0.371790        4.06843    10.69074    -2.03041
 O       O7     0.837247    0.162753    0.961543        3.93823    27.95288    -0.37951
 O       O7     0.503913    0.496087    0.294877        2.47537     8.45361    -1.91710
 O       O7     0.837247    0.674493    0.961543        4.01566    27.75050    -3.28652
 O       O7     0.992173    0.496087    0.294877        4.84624     8.56769    -0.46738
 O       O7     0.325507    0.162753    0.961543        1.45334    27.83332    -1.89894
 O       O7     0.496087    0.503913    0.705123        2.37375    20.31891    -2.81289
 O       O7     0.162753    0.837247    0.038457        0.91089     0.81964    -4.35048
 O       O7     0.007827    0.503913    0.705123        0.00288    20.20483    -4.26261
 O       O7     0.674493    0.837247    0.038457        3.39578     0.93920    -2.83104
 O       O7     0.496087    0.992173    0.705123        2.44763    20.12582    -5.58652
 O       O7     0.162753    0.325507    0.038457        0.83347     1.02202    -1.44347
 O       O7     0.503913    0.007827    0.294877        2.40150     8.64670     0.85653
 O       O7     0.170580    0.341160    0.628210        0.78069    18.08178    -2.69957
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