data_PCOD6100069
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al2B6O15       PCOD6100069 R =  0.0090
Probable space group: P M -3 N
;
_chemical_formula_sum  "Al2 B6 O15"
_cell_formula_units_Z    8
_cell_length_a         14.8438
_cell_length_b         14.8438
_cell_length_c         14.8438
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3270.65
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1      0.12669   0.12804   0.13151
Al2      0.87211   0.86767   0.12664
Al3      0.87352   0.12449   0.87225
Al4      0.13136   0.87069   0.88032
Al5      0.62417   0.62280   0.36535
Al6      0.36524   0.37269   0.37020
Al7      0.62296   0.37246   0.62344
Al8      0.36792   0.63210   0.62315
Al9      0.87683   0.86883   0.87281
Al10      0.12885   0.12586   0.87612
Al11      0.12617   0.87274   0.13462
Al12      0.87065   0.12333   0.12807
Al13      0.36755   0.37658   0.62557
Al14      0.62373   0.62780   0.62070
Al15      0.36859   0.62865   0.36722
Al16      0.62079   0.36738   0.36793
B17      0.32921   0.08485  -0.08094
B18     -0.32944  -0.09701  -0.09174
B19     -0.32840   0.07845   0.08366
B20      0.33141  -0.08950   0.10082
B21     -0.09383   0.32556   0.08907
B22     -0.07815  -0.33531  -0.08963
B23      0.08930  -0.33043   0.09453
B24      0.08634   0.32686  -0.08655
B25      0.08264  -0.09171   0.33283
B26     -0.08200  -0.09415  -0.32493
B27      0.09256   0.08247  -0.32812
B28     -0.08956   0.08307   0.32974
B29      0.58586   0.83305   0.58268
B30      0.40412   0.17205   0.58611
B31      0.58281   0.16573   0.41566
B32      0.41150   0.82934   0.40592
B33      0.82270   0.40667   0.40500
B34      0.16852   0.41597   0.58609
B35      0.16619   0.58995   0.40373
B36      0.82504   0.58797   0.58155
B37      0.40830   0.58613   0.16359
B38      0.40679   0.41998   0.82830
B39      0.58666   0.59326   0.82437
B40      0.58343   0.40553   0.16560
B41     -0.33264  -0.09983   0.08022
B42      0.32877   0.08599   0.09676
B43      0.33436  -0.09059  -0.07415
B44     -0.32776   0.08117  -0.09130
B45      0.09664  -0.33348  -0.08210
B46      0.08509   0.32715   0.08850
B47     -0.09127   0.32715  -0.08552
B48     -0.08574  -0.33647   0.08604
B49     -0.08259   0.08276  -0.32913
B50      0.08636   0.08543   0.33360
B51     -0.09512  -0.09422   0.32582
B52      0.09677  -0.09241  -0.32022
B53      0.40455   0.17072   0.41189
B54      0.58648   0.82578   0.40617
B55      0.41179   0.83426   0.58369
B56      0.58085   0.16791   0.58973
B57      0.16847   0.59491   0.57974
B58      0.82645   0.58267   0.40526
B59      0.82242   0.41058   0.58216
B60      0.16425   0.41349   0.41013
B61      0.58448   0.41823   0.82507
B62      0.58555   0.58164   0.16432
B63      0.40573   0.41158   0.16674
B64      0.40781   0.59388   0.82622
O1      0.25478   0.13076   0.13045
O2      0.12307   0.25604   0.13448
O3      0.12753   0.12353   0.25952
O4     -0.00130   0.12345   0.13126
O5      0.13026   0.00022   0.12933
O6      0.12626   0.13218   0.00388
O7      0.99875   0.87489   0.14178
O8      0.86777   0.99551   0.12634
O9      0.88647   0.86864  -0.00016
O10      0.74504   0.86094   0.11298
O11      0.87836   0.73969   0.12489
O12      0.85959   0.86725   0.25427
O13      1.00128   0.12146   0.87355
O14      0.87092  -0.00355   0.87330
O15      0.87271   0.12571   1.00019
O16      0.74523   0.12461   0.87103
O17      0.87468   0.25241   0.87119
O18      0.87557   0.12194   0.74402
O19      0.00438   0.87479   0.86489
O20      0.13417   0.99846   0.88341
O21      0.11794   0.86742   1.00723
O22      0.25869   0.86633   0.89405
O23      0.12921   0.74265   0.87579
O24      0.14417   0.87501   0.75257
O25      0.62579   0.62170   0.49311
O26      0.49651   0.62820   0.36906
O27      0.62058   0.49521   0.36186
O28      0.62749   0.75099   0.36931
O29      0.75215   0.61960   0.36347
O30      0.62184   0.62608   0.23729
O31      0.36228   0.37536   0.49792
O32      0.36891   0.50066   0.36811
O33      0.49306   0.36823   0.37359
O34      0.36427   0.24448   0.37229
O35      0.23722   0.37494   0.36718
O36      0.36896   0.37173   0.24212
O37      0.49517   0.37664   0.62092
O38      0.62536   0.50014   0.62500
O39      0.62593   0.37316   0.49565
O40      0.61942   0.24457   0.62475
O41      0.75120   0.37039   0.62607
O42      0.61954   0.37345   0.75180
O43      0.36529   0.50429   0.62448
O44      0.49585   0.62800   0.62060
O45      0.36585   0.63020   0.49508
O46      0.37198   0.75997   0.62228
O47      0.23983   0.63570   0.62303
O48      0.36984   0.63347   0.75121
O49      0.74918   0.86229   0.88010
O50      0.88535   0.74080   0.87179
O51      0.86906   0.86880   0.74489
O52      0.25718   0.12880   0.87998
O53      0.12401   0.25370   0.87026
O54      0.13136   0.11869   0.74825
O55      0.25393   0.86758   0.12845
O56      0.12212   0.74445   0.13837
O57      0.13311   0.87460   0.26246
O58      0.74224   0.12209   0.12504
O59      0.86944   0.25135   0.13099
O60      0.86800   0.12123   0.25630
O61      0.36837   0.24823   0.62541
O62      0.23952   0.37541   0.63006
O63      0.37191   0.37769   0.75350
O64      0.62388   0.75574   0.61687
O65      0.75187   0.62864   0.62159
O66      0.62314   0.63271   0.74887
O67      0.36851   0.75676   0.36701
O68      0.24056   0.62699   0.36249
O69      0.37326   0.62772   0.23897
O70      0.62239   0.23951   0.37509
O71      0.74882   0.36905   0.36369
O72      0.61614   0.36090   0.24013
O73      0.34850   0.10463   0.00779
O74      0.34540  -0.00349  -0.10484
O75     -0.35759  -0.12142  -0.00656
O76     -0.34036  -0.00776  -0.11511
O77     -0.34377  -0.01070   0.10492
O78     -0.34850   0.10322  -0.00347
O79      0.34195  -0.00082   0.12667
O80      0.35871  -0.10813   0.01382
O81     -0.00450   0.34360   0.10677
O82     -0.12048   0.34188   0.00135
O83      0.01035  -0.35686  -0.10764
O84     -0.10699  -0.35277  -0.00303
O85      0.11840  -0.34458   0.00742
O86      0.00152  -0.35557   0.11153
O87      0.11358   0.34113   0.00115
O88     -0.00254   0.34709  -0.10447
O89      0.10320  -0.00356   0.35441
O90     -0.00605  -0.11847   0.33777
O91     -0.10255  -0.00626  -0.34700
O92      0.00781  -0.11805  -0.32920
O93      0.00521   0.10769  -0.34642
O94      0.11541  -0.00552  -0.34759
O95     -0.00240   0.10989   0.34691
O96     -0.11240  -0.00538   0.34631
O97      0.60706   0.84952   0.49361
O98      0.49921   0.85309   0.60926
O99      0.37806   0.15230   0.49900
O100      0.49164   0.15134   0.60943
O101      0.49372   0.15299   0.39284
O102      0.60733   0.14628   0.50313
O103      0.49939   0.84388   0.37903
O104      0.39134   0.84955   0.49432
O105      0.84477   0.49430   0.38365
O106      0.83684   0.38441   0.49426
O107      0.15350   0.50612   0.60331
O108      0.15112   0.38946   0.49885
O109      0.15181   0.61742   0.49125
O110      0.14521   0.50109   0.38590
O111      0.84214   0.60961   0.49270
O112      0.84045   0.49911   0.60389
O113      0.49747   0.60276   0.14353
O114      0.37983   0.49896   0.14831
O115      0.49589   0.40082   0.84687
O116      0.37971   0.50725   0.84484
O117      0.61308   0.50541   0.83971
O118      0.49748   0.61243   0.84195
O119      0.61136   0.49316   0.15233
O120      0.49376   0.38953   0.14635
#
#_symmetry_space_group_name_H-M  P M -3 N
#_symmetry_Int_Tables_number  223
#
#   Coordination Sequence :
#
# PCOD6100069 Al2B6O15        R =  0.0090  223
#   2
#  16 48
#    6  12  10   3   0   0   0   0   0   0
#    3   6  10   9   3   0   0   0   0   0
#
#_framework_density   19.57
#
