data_PCOD3201869
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi10O23      PCOD3201869 R =  0.0131
Probable space group: F M M M
;
_chemical_formula_sum  "Ti Si10 O23"
_cell_formula_units_Z    8
_cell_length_a          8.9174
_cell_length_b         24.7734
_cell_length_c         31.9623
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7060.95
_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
Ti1      0.25399  -0.00371   0.24960
Ti2      0.75699  -0.00127   0.24995
Ti3      0.75651   0.00406   0.74754
Ti4      0.24150  -0.00061   0.74803
Ti5      0.74887   0.50033   0.25029
Ti6      0.25009   0.50043   0.24983
Ti7      0.25329   0.49927   0.75004
Ti8      0.75420   0.50278   0.74951
Si9     -0.15902   0.09000   0.17833
Si10      0.16743  -0.09145   0.17602
Si11      0.16472   0.08854  -0.17839
Si12     -0.16249  -0.08960  -0.18224
Si13      0.15869  -0.09165  -0.18003
Si14     -0.15609   0.08961  -0.17744
Si15     -0.15662  -0.09213   0.17788
Si16      0.16505   0.08741   0.17774
Si17      0.33162   0.09083   0.67701
Si18      0.66461  -0.08695   0.67586
Si19      0.66419   0.09044   0.32109
Si20      0.33797  -0.09100   0.32379
Si21      0.66203  -0.09017   0.32263
Si22      0.33744   0.08934   0.32053
Si23      0.33556  -0.08944   0.67445
Si24      0.66110   0.09446   0.67555
Si25      0.33668   0.59114   0.17720
Si26      0.66298   0.40929   0.17794
Si27      0.65980   0.59128  -0.17814
Si28      0.34052   0.40900  -0.17752
Si29      0.66761   0.41025  -0.17888
Si30      0.33462   0.59091  -0.17810
Si31      0.33731   0.40949   0.17769
Si32      0.66268   0.58961   0.17760
Si33     -0.15992   0.59309   0.67675
Si34      0.16558   0.40938   0.67741
Si35      0.16267   0.58957   0.32331
Si36     -0.16249   0.40972   0.32249
Si37      0.16279   0.40969   0.32213
Si38     -0.16399   0.59108   0.32302
Si39     -0.15875   0.41141   0.67833
Si40      0.16624   0.58998   0.67732
Si41      0.18518   0.29960  -0.20313
Si42     -0.18081  -0.30111  -0.20558
Si43     -0.18207   0.30114   0.20497
Si44      0.17628  -0.30188   0.20355
Si45     -0.18321  -0.30083   0.20346
Si46      0.17780   0.30114   0.20531
Si47      0.17831  -0.30146  -0.20561
Si48     -0.17429   0.30148  -0.20315
Si49      0.67577   0.30180   0.29735
Si50      0.31888  -0.30275   0.29584
Si51      0.32294   0.30072   0.70389
Si52      0.68139  -0.29847   0.70163
Si53      0.32232  -0.30115   0.70214
Si54      0.68228   0.30305   0.70463
Si55      0.67799  -0.30045   0.29628
Si56      0.31649   0.30011   0.29814
Si57      0.68146   0.80083  -0.20498
Si58      0.32563   0.19707  -0.20322
Si59      0.31844   0.80214   0.20479
Si60      0.67751   0.19851   0.20373
Si61      0.31700   0.19837   0.20513
Si62      0.67747   0.80121   0.20382
Si63      0.68527   0.19826  -0.20347
Si64      0.32229   0.80088  -0.20601
Si65      0.17797   0.80231   0.29723
Si66     -0.18187   0.19970   0.29613
Si67     -0.17654   0.80388   0.70260
Si68      0.18153   0.19906   0.70477
Si69     -0.17721   0.20030   0.70351
Si70      0.18295   0.80162   0.70144
Si71      0.17720   0.19859   0.29765
Si72     -0.18157   0.80131   0.29618
Si73     -0.33967  -0.00153   0.15452
Si74      0.35493  -0.00136   0.15440
Si75      0.34680  -0.00291  -0.15644
Si76     -0.34521   0.00008  -0.15677
Si77      0.14847   0.00168   0.65216
Si78      0.84666   0.00412   0.65169
Si79      0.84808   0.00050   0.34568
Si80      0.15180  -0.00022   0.34477
Si81      0.15290   0.49965   0.15468
Si82      0.84933   0.49974   0.15518
Si83      0.85008   0.50163  -0.15543
Si84      0.15371   0.49949  -0.15452
Si85     -0.34144   0.50118   0.65423
Si86      0.35409   0.49982   0.65501
Si87      0.35094   0.49986   0.34494
Si88     -0.34546   0.49941   0.34586
O1      0.14501  -0.06061   0.22016
O2      0.14114   0.05151   0.21930
O3      0.36375  -0.05925   0.28028
O4      0.36037   0.05440   0.27846
O5      0.39788  -0.00384   0.20358
O6      0.10935  -0.00278   0.29557
O7      0.64653   0.05614   0.27853
O8      0.64262  -0.05658   0.27966
O9      0.89731  -0.00091   0.29683
O10      0.86831   0.05478   0.22022
O11      0.86639  -0.05844   0.22078
O12      0.61430  -0.00181   0.20355
O13      0.64166  -0.05101   0.71760
O14      0.64696   0.06180   0.71922
O15      0.89623   0.00435   0.70055
O16      0.86390  -0.05431   0.77590
O17      0.86895   0.05853   0.77870
O18      0.61380   0.00289   0.79396
O19      0.35380   0.05600   0.71923
O20      0.35152  -0.05696   0.71803
O21      0.10080   0.00073   0.70120
O22      0.13421   0.05562   0.77880
O23      0.13237  -0.05753   0.77740
O24      0.38628  -0.00220   0.79407
O25      0.64101   0.44314   0.22070
O26      0.63778   0.55627   0.22048
O27      0.89347   0.50072   0.20429
O28      0.86041   0.44427   0.28006
O29      0.85719   0.55720   0.28017
O30      0.60726   0.49937   0.29690
O31      0.35742   0.55803   0.22045
O32      0.36171   0.44471   0.21973
O33      0.13987   0.55609   0.28042
O34      0.14146   0.44326   0.27921
O35      0.10647   0.50048   0.20366
O36      0.39480   0.50019   0.29582
O37      0.14305   0.44295   0.72027
O38      0.14440   0.55586   0.72003
O39      0.39791   0.49963   0.70412
O40      0.36272   0.44265   0.77968
O41      0.36174   0.55625   0.77970
O42      0.11017   0.49925   0.79625
O43      0.86001   0.56067   0.72026
O44      0.86848   0.44748   0.71976
O45      0.61208   0.50154   0.70314
O46      0.63751   0.55749   0.77910
O47      0.64808   0.44454   0.77845
O48      0.89723   0.50369   0.79572
O49      0.00377   0.10378   0.15894
O50     -0.24663   0.05267   0.14481
O51     -0.25969   0.14297   0.18466
O52      0.00431  -0.11005   0.15977
O53      0.24696  -0.05137   0.14304
O54      0.27333  -0.14365   0.18025
O55      0.00554   0.10570  -0.15859
O56      0.26898   0.14078  -0.18403
O57      0.24988   0.05007  -0.14533
O58     -0.00426  -0.10961  -0.16340
O59     -0.24240  -0.05203  -0.14755
O60     -0.26987  -0.14120  -0.18714
O61      0.24200  -0.05405  -0.14606
O62      0.26645  -0.14295  -0.18630
O63     -0.24537   0.05192  -0.14470
O64     -0.25610   0.14318  -0.18246
O65     -0.23531  -0.05264   0.14410
O66     -0.26634  -0.14316   0.18314
O67      0.25764   0.14180   0.18668
O68      0.26168   0.05284   0.14442
O69      0.49423   0.10974   0.66055
O70      0.22645   0.14281   0.68310
O71      0.25335   0.05304   0.64226
O72      0.50190  -0.10254   0.65750
O73      0.75323  -0.05020   0.64220
O74      0.76433  -0.14015   0.68319
O75      0.50007   0.10658   0.33796
O76      0.74717   0.05290   0.35528
O77      0.76548   0.14374   0.31692
O78      0.50136  -0.10715   0.34131
O79      0.25403  -0.05172   0.35649
O80      0.23406  -0.14363   0.32007
O81      0.74878  -0.05213   0.35585
O82      0.76458  -0.14286   0.31677
O83      0.23232   0.14163   0.31596
O84      0.25392   0.05186   0.35462
O85      0.24588  -0.05149   0.64189
O86      0.24123  -0.14437   0.67887
O87      0.74124   0.05520   0.64198
O88      0.76682   0.14667   0.67997
O89      0.50028   0.60656   0.15969
O90      0.25424   0.55164   0.14421
O91      0.23192   0.64357   0.18121
O92      0.50015   0.39289   0.16012
O93      0.74927   0.44734   0.14485
O94      0.76555   0.35647   0.18327
O95      0.49721   0.60833  -0.16054
O96      0.74631   0.55312  -0.14501
O97      0.76302   0.64381  -0.18440
O98      0.50539   0.39413  -0.16047
O99      0.24253   0.35503  -0.18250
O100      0.25314   0.44681  -0.14446
O101      0.75204   0.44859  -0.14552
O102      0.77077   0.35739  -0.18286
O103      0.25359   0.55208  -0.14443
O104      0.23022   0.64315  -0.18393
O105      0.23599   0.35665   0.18494
O106      0.25040   0.44669   0.14415
O107      0.74817   0.55181   0.14429
O108      0.76298   0.64284   0.18371
O109      0.00501   0.60766   0.65934
O110     -0.24298   0.55398   0.64369
O111     -0.26142   0.64624   0.68082
O112      0.00212   0.39333   0.65989
O113      0.26666   0.35636   0.68353
O114      0.25451   0.44719   0.64456
O115     -0.00039   0.60576   0.34113
O116      0.25018   0.55180   0.35634
O117      0.26460   0.64265   0.31823
O118      0.00037   0.39273   0.33978
O119     -0.24220   0.44808   0.35667
O120     -0.26915   0.35788   0.31756
O121      0.26549   0.35681   0.31786
O122      0.24771   0.44813   0.35533
O123     -0.25127   0.55323   0.35619
O124     -0.26400   0.64444   0.31728
O125     -0.24150   0.44882   0.64402
O126     -0.26438   0.35976   0.68541
O127      0.25095   0.55136   0.64411
O128      0.27204   0.64199   0.68255
O129      0.00517   0.29749  -0.20485
O130      0.25195   0.24772  -0.17878
O131      0.25498   0.29771  -0.24952
O132     -0.00110  -0.29863  -0.20890
O133     -0.24273  -0.24900  -0.18019
O134     -0.25539  -0.29749  -0.25129
O135     -0.00229   0.29817   0.20743
O136     -0.25761   0.29970   0.25061
O137     -0.25009   0.24985   0.18000
O138     -0.00330  -0.29719   0.20418
O139      0.24478  -0.30257   0.25000
O140      0.24904  -0.24976   0.18100
O141     -0.25007  -0.29804   0.25013
O142     -0.25540  -0.25017   0.17879
O143      0.24830   0.29805   0.25159
O144      0.24513   0.24937   0.18084
O145      0.24608  -0.24948  -0.18167
O146      0.25597  -0.29999  -0.25111
O147     -0.24365   0.24957  -0.17930
O148     -0.24762   0.29971  -0.24911
O149      0.49650   0.29620   0.29710
O150      0.75156   0.25099   0.32132
O151      0.49842  -0.29887   0.29387
O152      0.25147  -0.25021   0.31935
O153      0.50280   0.29745   0.70499
O154      0.25182   0.24964   0.67939
O155      0.50160  -0.29478   0.70165
O156      0.75463  -0.24736   0.67760
O157      0.24339  -0.25169   0.67739
O158      0.75701   0.25300   0.67975
O159      0.74432  -0.24891   0.32104
O160      0.24457   0.24960   0.32314
O161      0.50202   0.79555  -0.20565
O162      0.75055   0.79866  -0.25148
O163      0.50547   0.20099  -0.20292
O164      0.26030   0.20014  -0.25004
O165      0.49814   0.79746   0.20730
O166      0.24240   0.80434   0.25035
O167      0.49733   0.20084   0.20350
O168      0.74047   0.20222   0.25081
O169      0.25503   0.20307   0.25226
O170      0.75368   0.79859   0.24942
O171      0.74727   0.19988  -0.25075
O172      0.25868   0.79889  -0.25301
O173     -0.00177   0.79752   0.29685
O174     -0.00213   0.20247   0.29362
O175      0.00314   0.80114   0.70441
O176      0.00218   0.20390   0.70741
O177     -0.49247  -0.00309   0.12758
O178      0.50145  -0.00311  -0.13049
O179     -0.00159   0.00461   0.62420
O180      1.00101   0.00068   0.37246
O181      0.00068   0.49998   0.12760
O182      1.00096   0.50087  -0.12775
O183     -0.49444   0.50099   0.62754
O184      0.50160   0.49840   0.37264
#
#_symmetry_space_group_name_H-M  F M M M
#_symmetry_Int_Tables_number   69
#
#   Starting Wyckoff positions:
#
#    1     8d     0.2500   0.0000   0.2500
#    2    32p    -0.1629   0.0978   0.1829
#    3    32p     0.1523   0.2985  -0.2035
#    4    16n    -0.3529   0.0000   0.1457
#
#   Coordination Sequence :
#
# PCOD3201869 TiSi10O23       R =  0.0131   69
#   4
#   8 32 32 16
#    6  10  20  22  34  38  48  50  60  60
#    4  11  19  25  33  41  49  54  60  66
#    4  11  20  28  35  39  46  53  60  66
#    4  10  16  22  32  42  50  56  61  67
#
#_framework_density   12.46
#
