data_PCOD3201268
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi18O39      PCOD3201268 R =  0.0149
Probable space group: P 63/M C M
;
_chemical_formula_sum  "Ti Si18 O39"
_cell_formula_units_Z    4
_cell_length_a         29.0414
_cell_length_b         29.0414
_cell_length_c         10.7017
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          7816.61
_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
Si1      0.53100   0.16829   0.38070
Si2      0.83049   0.36303   0.37891
Si3      0.63591   0.46799   0.38208
Si4      0.46928   0.82919   0.87485
Si5      0.16743   0.63463   0.87583
Si6      0.36090   0.52976   0.88124
Si7      0.16884   0.52991   0.12019
Si8      0.36337   0.82938   0.12099
Si9      0.46774   0.63592   0.12426
Si10      0.82862   0.46780   0.62443
Si11      0.63713   0.16786   0.62199
Si12      0.53080   0.36159   0.62677
Si13      0.46882   0.83010   0.61985
Si14      0.16678   0.63442   0.62058
Si15      0.35969   0.52874   0.62473
Si16      0.53175   0.16747   0.12586
Si17      0.83050   0.36229   0.12247
Si18      0.63671   0.46769   0.12643
Si19      0.82920   0.46797   0.88043
Si20      0.63767   0.16773   0.87938
Si21      0.53146   0.36193   0.88309
Si22      0.16902   0.52974   0.37750
Si23      0.36217   0.82930   0.37647
Si24      0.46662   0.63558   0.37898
Si25      0.65446   0.21773   0.38109
Si26     -0.22029   0.43583   0.38157
Si27     -0.43778  -0.65569   0.38291
Si28     -0.65372  -0.21935   0.87598
Si29      0.21823  -0.43792   0.87890
Si30      0.43621   0.65303   0.88014
Si31      0.21756   0.65354   0.11877
Si32      0.43750  -0.21934   0.11749
Si33     -0.65566  -0.43672   0.12265
Si34     -0.21962  -0.65544  -0.37828
Si35     -0.43726   0.21733  -0.37703
Si36      0.65372   0.43622  -0.37614
Si37     -0.65471  -0.21931  -0.38035
Si38      0.21742  -0.43800  -0.38077
Si39      0.43463   0.65198  -0.37764
Si40      0.65481   0.21708   0.12199
Si41     -0.21929   0.43566   0.12357
Si42     -0.43721  -0.65633   0.12503
Si43     -0.21978  -0.65565   0.88033
Si44     -0.43657   0.21724   0.88226
Si45      0.65465   0.43671   0.88439
Si46      0.21793   0.65400   0.37931
Si47      0.43675  -0.21925   0.37802
Si48     -0.65696  -0.43781   0.38177
Ti49      0.33310  -0.33398  -0.00211
Ti50     -0.33474   0.33266   0.50230
Ti51     -0.33440   0.33233   0.00396
Ti52      0.33274  -0.33384   0.50260
Si53      0.55274   0.49742   0.37590
Si54     -0.50252   0.05424   0.37746
Si55     -0.05520  -0.55582   0.37023
Si56     -0.55830  -0.50302   0.87489
Si57      0.50213  -0.05711   0.87824
Si58      0.05303   0.55397   0.86741
Si59      0.49877   0.55400   0.12899
Si60      0.05523  -0.50131   0.12367
Si61     -0.55639  -0.05691   0.13051
Si62     -0.50370  -0.55861  -0.36766
Si63     -0.05724   0.50025  -0.37554
Si64      0.55537   0.05423  -0.36941
Si65     -0.55992  -0.50457  -0.37210
Si66      0.49947  -0.05677  -0.37025
Si67      0.05285   0.55558  -0.37361
Si68      0.55390   0.49797   0.13389
Si69     -0.50055   0.05366   0.13268
Si70     -0.05494  -0.55668   0.12426
Si71     -0.50295  -0.55837   0.87827
Si72     -0.05730   0.49922   0.86881
Si73      0.55723   0.05370   0.87794
Si74      0.49701   0.55258   0.37285
Si75      0.05544  -0.50034   0.37119
Si76     -0.55897  -0.05637   0.37791
O1      0.52031   0.19055   0.25198
O2      0.59090   0.17859   0.37317
O3      0.48954   0.10522   0.38645
O4      0.52471   0.19784   0.50156
O5      0.80880   0.32900   0.25105
O6      0.81911   0.41176   0.37081
O7      0.89378   0.38568   0.38342
O8      0.80057   0.32717   0.49970
O9      0.67012   0.48006   0.25502
O10      0.61232   0.50778   0.38786
O11      0.67162   0.47433   0.50284
O12      0.58712   0.40777   0.37291
O13      0.48175   0.80848   0.74640
O14      0.51078   0.89217   0.88570
O15      0.40963   0.81900   0.86493
O16      0.47500   0.79899   0.99530
O17      0.19012   0.66812   0.74817
O18      0.10428   0.61266   0.87891
O19      0.17844   0.58550   0.87036
O20      0.19616   0.67024   0.99751
O21      0.32679   0.51693   0.75357
O22      0.41059   0.58940   0.86976
O23      0.38293   0.48864   0.89133
O24      0.32553   0.52517   1.00148
O25      0.18848   0.51602   0.24845
O26      0.18043   0.58987   0.13136
O27      0.10558   0.49002   0.10916
O28      0.19956   0.52432   0.00090
O29      0.32920   0.80718   0.24794
O30      0.41348   0.82000   0.12842
O31      0.38491   0.89240   0.11493
O32      0.32827   0.79940  -0.00080
O33      0.47957   0.66986   0.25181
O34      0.50872   0.61366   0.11921
O35      0.47349   0.67092   0.00223
O36      0.40762   0.58698   0.13285
O37      0.80780   0.48042   0.75281
O38      0.79812   0.47319   0.50405
O39      0.89182   0.50822   0.61307
O40      0.81839   0.40814   0.63440
O41      0.67058   0.18860   0.75047
O42      0.67324   0.19811   0.50183
O43      0.61425   0.10466   0.61285
O44      0.58859   0.17947   0.63128
O45      0.51997   0.32830   0.75485
O46      0.59028   0.41169   0.63516
O47      0.52501   0.32601   0.50558
O48      0.48888   0.38254   0.62117
O49      0.47530   0.80102   0.49824
O50      0.50866   0.89348   0.61235
O51      0.40892   0.81898   0.62821
O52      0.19641   0.67065   0.50013
O53      0.10398   0.61446   0.61658
O54      0.17694   0.58485   0.62802
O55      0.40955   0.58845   0.63301
O56      0.32452   0.52464   0.50401
O57      0.38103   0.48700   0.61549
O58      0.59141   0.17772   0.13297
O59      0.49083   0.10413   0.12017
O60      0.52600   0.19671   0.00428
O61      0.82011   0.41177   0.13214
O62      0.89368   0.38436   0.11553
O63      0.80037   0.32669   0.00200
O64      0.61347   0.50784   0.12087
O65      0.67284   0.47409   0.00660
O66      0.58838   0.40733   0.13592
O67      0.89265   0.50828   0.88565
O68      0.81825   0.40795   0.87003
O69      0.79920   0.47325   1.00146
O70      0.61634   0.10468   0.88802
O71      0.58893   0.17911   0.87119
O72      0.67354   0.19818   1.00010
O73      0.59111   0.41169   0.87514
O74      0.48946   0.38291   0.88851
O75      0.52545   0.32559   1.00291
O76      0.18165   0.59025   0.36786
O77      0.10551   0.49084   0.38855
O78      0.19970   0.52437   0.49733
O79      0.41209   0.81963   0.36745
O80      0.38242   0.89198   0.38548
O81      0.32623   0.79824   0.49618
O82      0.50651   0.61208   0.38659
O83      0.47247   0.67075   0.50110
O84      0.40644   0.58708   0.37009
O85      0.68052   0.21291   0.25202
O86      0.66554   0.27755   0.39902
O87     -0.21501   0.46678   0.25250
O88     -0.28012   0.38745   0.39658
O89     -0.46874  -0.68184   0.25378
O90     -0.38987  -0.66820   0.39690
O91     -0.67988  -0.21271   0.74867
O92     -0.66676  -0.27988   0.88983
O93      0.21312  -0.46855   0.74897
O94      0.27834  -0.38969   0.89440
O95      0.46651   0.67835   0.75016
O96      0.38834   0.66558   0.89516
O97      0.21277   0.67899   0.24900
O98      0.27818   0.66726   0.10044
O99      0.46702  -0.21539   0.24820
O100      0.38838  -0.27906   0.10161
O101     -0.68219  -0.46777   0.25133
O102     -0.66747  -0.38854   0.10491
O103     -0.21468  -0.68139  -0.24924
O104     -0.27981  -0.66761  -0.39368
O105     -0.46774   0.21187  -0.24671
O106     -0.38993   0.27797  -0.39287
O107      0.67993   0.46679  -0.24611
O108      0.66558   0.38806  -0.39422
O109     -0.66754  -0.27983  -0.39023
O110      0.27708  -0.38907  -0.39458
O111      0.38699   0.66471  -0.39287
O112      0.66586   0.27689   0.10625
O113     -0.27920   0.38696   0.10873
O114     -0.38932  -0.66868   0.11048
O115     -0.27996  -0.66789   0.89744
O116     -0.38978   0.27791   0.89918
O117      0.66595   0.38808   0.90158
O118      0.27882   0.66832   0.39806
O119      0.38888  -0.27919   0.39979
O120     -0.66875  -0.38936   0.39724
O121      0.52527   0.46108   0.25416
O122      0.55222   0.55232   0.35625
O123      0.52264   0.47176   0.50457
O124     -0.46637   0.06064   0.25718
O125     -0.55834  -0.00067   0.35960
O126     -0.47795   0.04976   0.50778
O127     -0.06166  -0.52770   0.24632
O128      0.00029  -0.55585   0.35433
O129     -0.05110  -0.52423   0.49610
O130     -0.55836  -0.55855   0.86084
O131     -0.53184  -0.46842   0.74992
O132     -0.52541  -0.47488   0.99888
O133      0.55740  -0.00143   0.86091
O134      0.46619  -0.06431   0.75677
O135      0.47646  -0.05312   1.00713
O136     -0.00205   0.55457   0.85156
O137      0.05995   0.52546   0.74496
O138      0.04918   0.52391   0.99593
O139      0.55339   0.55304   0.15237
O140      0.46159   0.52590   0.24939
O141      0.00028  -0.55705   0.14166
O142      0.06414  -0.46542   0.24648
O143     -0.55648  -0.00154   0.14396
O144     -0.53005  -0.06383   0.25694
O145     -0.55958  -0.55966  -0.35215
O146     -0.46813  -0.53009  -0.24558
O147     -0.00234   0.55581  -0.35616
O148     -0.06520   0.46396  -0.25432
O149      0.55527  -0.00151  -0.35645
O150      0.52965   0.06232  -0.24345
O151     -0.52961  -0.47894  -0.50046
O152      0.47038  -0.05199  -0.49234
O153      0.04911   0.52670  -0.50414
O154      0.52411   0.47291   0.00457
O155     -0.47232   0.05006   0.00711
O156     -0.05135  -0.52706  -0.00489
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Starting Wyckoff positions:
#
#    1    24l     0.5523   0.1766   0.3820
#    2    24l     0.6670   0.2154   0.3823
#    3     4d     0.3333  -0.3333   0.0000
#    4    24l     0.5186   0.4621   0.3828
#
#   Coordination Sequence :
#
# PCOD3201268 TiSi18O39       R =  0.0149  193
#   4
#  24 24  4 24
#    4   8  15  25  32  41  55  66  73  86
#    4  11  19  26  35  42  49  59  75  94
#    6  12  20  30  36  44  47  60  78 104
#    4   9  14  20  31  44  56  68  78  84
#
#_framework_density    9.72
#
