data_PCOD3201266
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi18O39      PCOD3201266 R =  0.0185
Probable space group: P 63/M C M
;
_chemical_formula_sum  "Ti Si18 O39"
_cell_formula_units_Z    4
_cell_length_a         21.7532
_cell_length_b         21.7532
_cell_length_c         15.4466
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          6330.11
_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      0.33642   0.66949   0.00734
Ti2      0.66552   0.33035   0.49835
Ti3      0.66557   0.33029  -0.00409
Ti4      0.33456   0.66751   0.49615
Si5      0.30014   0.51105  -0.07122
Si6     -0.50455  -0.21016  -0.07000
Si7      0.21098  -0.29842  -0.07063
Si8     -0.29519  -0.50851   0.42375
Si9      0.50573   0.20781   0.42322
Si10     -0.20884   0.29441   0.42913
Si11      0.50517   0.29365   0.57033
Si12     -0.21153  -0.51008   0.57364
Si13     -0.29672   0.20838   0.57631
Si14     -0.50219  -0.29344   0.07885
Si15      0.21682   0.50757   0.07937
Si16      0.29047  -0.21336   0.07995
Si17     -0.29922  -0.51025   0.07109
Si18      0.50501   0.21281   0.07366
Si19     -0.21112   0.29379   0.07395
Si20      0.29885   0.50788   0.57061
Si21     -0.50520  -0.21092   0.57131
Si22      0.21205  -0.29619   0.57584
Si23     -0.50502  -0.29287   0.42014
Si24      0.21240   0.50650   0.42253
Si25      0.29130  -0.21377   0.42146
Si26      0.50519   0.29468  -0.07860
Si27     -0.21102  -0.50927  -0.07427
Si28     -0.29932   0.20457  -0.07057
Si29      0.24180   0.50829   0.24996
Si30     -0.50798  -0.26489   0.24780
Si31      0.26390  -0.24524   0.24726
Si32     -0.24267  -0.51526  -0.25097
Si33      0.50825   0.26622  -0.25478
Si34     -0.27011   0.23840  -0.24236
Si35      0.51353   0.24417   0.25117
Si36     -0.26843  -0.51138   0.24403
Si37     -0.24134   0.26627   0.25377
Si38     -0.50907  -0.24328  -0.25233
Si39      0.27569   0.51539  -0.25240
Si40      0.24117  -0.27173  -0.24790
Si41     -0.40788   0.16104   0.25141
Si42     -0.16041  -0.57026   0.25277
Si43      0.56831   0.40585   0.24788
Si44      0.40709  -0.16909  -0.25229
Si45      0.16124   0.56460  -0.25152
Si46     -0.56371  -0.40573  -0.25237
Si47      0.15698  -0.40656   0.24707
Si48     -0.56575  -0.15864   0.24607
Si49      0.40402   0.56477   0.25094
Si50     -0.16108   0.40317  -0.24590
Si51      0.56747   0.15932  -0.24571
Si52     -0.40803  -0.56961  -0.25213
Si53     -0.07483  -0.51223   0.59777
Si54      0.50888   0.43319   0.59016
Si55     -0.43173   0.07148   0.59635
Si56      0.07599   0.50751   1.09617
Si57     -0.51252  -0.43708   1.10019
Si58      0.43093  -0.07642   1.09578
Si59     -0.50762  -0.08035  -0.08606
Si60      0.43162   0.50702  -0.08650
Si61      0.07610  -0.43439  -0.08906
Si62      0.50568   0.07390  -0.58668
Si63     -0.42773  -0.50252  -0.59239
Si64     -0.07360   0.43215  -0.58950
Si65      0.07629   0.51239  -0.59400
Si66     -0.50690  -0.43330  -0.59678
Si67      0.43059  -0.07640  -0.59683
Si68     -0.07413  -0.50560  -0.08510
Si69      0.50360   0.42968  -0.09144
Si70     -0.43659   0.07177  -0.08374
Si71      0.50064   0.07466   1.09907
Si72     -0.43950  -0.51503   1.09549
Si73     -0.07259   0.42822   1.09584
Si74     -0.50970  -0.07954   0.58852
Si75      0.43378   0.50625   0.58844
Si76      0.07377  -0.43387   0.59534
O1      0.33756   0.59627  -0.06568
O2      0.26558   0.59287   0.07964
O3      0.26250   0.66839  -0.06649
O4      0.32907   0.73979   0.07917
O5      0.40999   0.74378  -0.06487
O6      0.41281   0.67423   0.07934
O7      0.59086   0.25748   0.42532
O8      0.59027   0.32847   0.56997
O9      0.73984   0.32827   0.42881
O10      0.66622   0.25655   0.57070
O11      0.66890   0.40619   0.42607
O12      0.73779   0.40482   0.57201
O13      0.59035   0.25720   0.06797
O14      0.59025   0.32816  -0.07636
O15      0.73861   0.32862   0.06881
O16      0.66830   0.25686  -0.07478
O17      0.66719   0.40487   0.06897
O18      0.73936   0.40562  -0.07525
O19      0.33429   0.59291   0.56752
O20      0.26258   0.59179   0.42339
O21      0.26162   0.66836   0.57019
O22      0.32973   0.73907   0.42400
O23      0.40957   0.74068   0.56819
O24      0.40974   0.67156   0.42248
O25      0.23219   0.47698  -0.00772
O26      0.26968   0.47385  -0.16412
O27      0.35366   0.48254  -0.04892
O28     -0.47205  -0.24615  -0.00762
O29     -0.47006  -0.20456  -0.16421
O30     -0.47667  -0.12824  -0.04609
O31      0.24167  -0.23185  -0.00515
O32      0.20300  -0.26671  -0.16174
O33      0.12957  -0.35669  -0.05042
O34     -0.23206  -0.47584   0.49421
O35     -0.25987  -0.47004   0.33306
O36     -0.34876  -0.47875   0.44076
O37      0.47201   0.23944   0.49029
O38      0.46562   0.19932   0.33215
O39      0.47784   0.12593   0.44765
O40     -0.23606   0.23443   0.50304
O41     -0.20856   0.25448   0.34085
O42     -0.12550   0.35086   0.43912
O43      0.47972   0.35138   0.56470
O44      0.46493   0.24937   0.65607
O45     -0.12822  -0.48416   0.57152
O46     -0.21763  -0.47142   0.65988
O47     -0.35033   0.12391   0.56857
O48     -0.25605   0.21352   0.66567
O49     -0.46352  -0.23942   0.15895
O50     -0.47881  -0.35248   0.08953
O51      0.23029   0.46747   0.15955
O52      0.13376   0.48219   0.08657
O53      0.23622  -0.22776   0.15906
O54      0.34652  -0.12993   0.08721
O55     -0.24655  -0.47724  -0.01037
O56     -0.25066  -0.46868   0.15420
O57     -0.35662  -0.48416   0.07413
O58      0.47124   0.23174  -0.00795
O59      0.47377   0.22990   0.15942
O60      0.47129   0.12825   0.08036
O61     -0.23591   0.23433  -0.00079
O62     -0.21370   0.25355   0.16275
O63     -0.12690   0.34815   0.06544
O64      0.23393   0.47396   0.50290
O65      0.35402   0.48011   0.55577
O66      0.26340   0.46948   0.66139
O67     -0.47132  -0.24091   0.50210
O68     -0.47830  -0.12825   0.55417
O69     -0.46527  -0.20719   0.66075
O70      0.23686  -0.23645   0.50159
O71      0.12808  -0.35187   0.57204
O72      0.21701  -0.25274   0.66296
O73     -0.46474  -0.24314   0.33765
O74     -0.47978  -0.35082   0.42141
O75      0.21877   0.46481   0.33945
O76      0.12974   0.48303   0.42617
O77      0.24207  -0.22543   0.33767
O78      0.34728  -0.13003   0.41989
O79      0.46424   0.25838  -0.16779
O80      0.47815   0.35000  -0.05950
O81     -0.20335  -0.46997  -0.16593
O82     -0.12894  -0.48145  -0.05083
O83     -0.26460   0.19684  -0.15952
O84     -0.35742   0.12376  -0.04786
O85      0.32650   0.55622   0.25821
O86      0.19357   0.54472   0.24415
O87     -0.55350  -0.22546   0.24968
O88     -0.54874  -0.34978   0.24544
O89      0.22774  -0.32997   0.24734
O90      0.34878  -0.19894   0.24193
O91     -0.32367  -0.53468  -0.24044
O92     -0.22289  -0.57691  -0.25551
O93      0.52724   0.20438  -0.24554
O94      0.56935   0.34777  -0.25821
O95     -0.20630   0.31871  -0.23099
O96     -0.35061   0.22235  -0.24388
O97      0.53461   0.32387   0.27456
O98      0.57563   0.22527   0.24367
O99     -0.20822  -0.53316   0.24876
O100     -0.34978  -0.57264   0.23676
O101     -0.32254   0.20401   0.25577
O102     -0.22211   0.34762   0.25497
O103     -0.51733  -0.32055  -0.24820
O104     -0.57849  -0.23509  -0.25842
O105      0.20929   0.52802  -0.24870
O106      0.35599   0.58006  -0.25712
O107      0.32260  -0.21123  -0.23802
O108      0.22177  -0.35291  -0.25548
O109     -0.43428   0.11189   0.16616
O110     -0.43568   0.11605   0.33968
O111     -0.11234  -0.54997   0.16680
O112     -0.11451  -0.54640   0.34080
O113      0.55281   0.44086   0.33082
O114      0.53625   0.41839   0.15975
O115      0.44319  -0.12055  -0.16802
O116      0.43017  -0.12322  -0.34004
O117      0.11314   0.54650  -0.16597
O118      0.11261   0.54031  -0.33723
O119     -0.54980  -0.43735  -0.16474
O120     -0.54386  -0.43353  -0.33878
O121      0.10873  -0.42528   0.16073
O122      0.11101  -0.42517   0.33508
O123     -0.53659  -0.11180   0.15910
O124     -0.54093  -0.11081   0.33277
O125      0.42901   0.53831   0.33445
O126      0.41920   0.53440   0.16270
O127     -0.11220   0.43770  -0.16170
O128     -0.11348   0.42407  -0.33285
O129      0.54615   0.11088  -0.16012
O130      0.54745   0.11127  -0.33195
O131     -0.43992  -0.55093  -0.16840
O132     -0.42870  -0.54384  -0.33986
O133     -0.00095  -0.44869   0.63498
O134     -0.05556  -0.52998   0.50390
O135      0.44479   0.44326   0.62646
O136      0.52835   0.47121   0.49685
O137     -0.44760  -0.00575   0.62897
O138     -0.46986   0.05539   0.50306
O139      0.00266   0.44291   1.13371
O140      0.05921   0.51830   0.99749
O141     -0.45581  -0.45725   1.13952
O142     -0.52211  -0.46320   1.00075
O143      0.44286  -0.00240   1.13540
O144      0.45578  -0.06594   0.99603
O145     -0.44521  -0.00274  -0.11597
O146      0.43829   0.44050  -0.12078
O147      0.00126  -0.44176  -0.11855
O148      0.44406   0.00045  -0.62809
O149     -0.44037  -0.44061  -0.63044
O150      0.00159   0.44799  -0.62928
O151      0.05846   0.53055  -0.49940
O152     -0.52328  -0.46819  -0.50144
O153      0.46364  -0.06250  -0.50065
O154     -0.05558  -0.53195   0.00362
O155      0.52925   0.47235  -0.00122
O156     -0.48258   0.05735   0.00326
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Starting Wyckoff positions:
#
#    1     4d     0.3333   0.6667   0.0000
#    2    24l     0.2914   0.5078  -0.0809
#    3    12j     0.2607   0.5355   0.2500
#    4    12j    -0.3957   0.1651   0.2500
#    5    24l    -0.0892  -0.5539   0.5961
#
#   Coordination Sequence :
#
# PCOD3201266 TiSi18O39       R =  0.0185  193
#   5
#   4 24 12 12 24
#    6  12  18  26  39  54  68  84 108 158
#    4  11  18  28  38  55  70  83 112 147
#    4  10  19  24  38  51  68  82 103 137
#    4  10  18  28  38  55  68  88 110 143
#    4  10  19  29  38  49  69  95 114 133
#
#_framework_density   12.01
#
