data_PCOD3203799
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi3O9        PCOD3203799 R =  0.0081
Probable space group: F M M M
;
_chemical_formula_sum  "Ti Si3 O9"
_cell_formula_units_Z   16
_cell_length_a         29.5386
_cell_length_b         10.2914
_cell_length_c         15.1752
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4613.16
_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      0.24938  -0.00108   0.24782
Ti2      0.75036  -0.00484   0.25148
Ti3      0.75011   0.00181   0.75084
Ti4      0.25113   0.00279   0.74765
Ti5      0.75251   0.48999   0.24926
Ti6      0.24975   0.50224   0.24807
Ti7      0.25140   0.48941   0.74774
Ti8      0.75009   0.49875   0.74849
Si9      0.34691   0.36126   0.19025
Si10     -0.34435  -0.36714   0.19098
Si11     -0.34773   0.36066  -0.18917
Si12      0.34726  -0.36435  -0.19052
Si13     -0.34518  -0.35629  -0.19051
Si14      0.34885   0.35338  -0.19256
Si15      0.34661  -0.35708   0.18959
Si16     -0.34499   0.34705   0.19109
Si17      0.84725   0.35685   0.69561
Si18      0.15427  -0.36435   0.69238
Si19      0.15236   0.36441   0.30793
Si20      0.84982  -0.36337   0.30809
Si21      0.15319  -0.35475   0.31064
Si22      0.84983   0.35469   0.31210
Si23      0.84832  -0.36029   0.69055
Si24      0.15386   0.35409   0.68845
Si25      0.84591   0.85444   0.18701
Si26      0.15247   0.14444   0.18950
Si27      0.15483   0.85971  -0.19150
Si28      0.84755   0.13889  -0.18585
Si29      0.15350   0.14018  -0.19339
Si30      0.84586   0.85651  -0.19127
Si31      0.84703   0.14036   0.19147
Si32      0.15236   0.86175   0.18867
Si33      0.34785   0.85616   0.69007
Si34     -0.34670   0.14397   0.69395
Si35     -0.34645   0.85105   0.31168
Si36      0.34626   0.14011   0.30716
Si37     -0.34657   0.13325   0.31341
Si38      0.34644   0.85920   0.30797
Si39      0.34869   0.13800   0.69018
Si40     -0.34768   0.86188   0.69107
Si41      0.17538   0.78834  -0.00125
Si42     -0.17518  -0.79503   0.00187
Si43     -0.17966   0.77196  -0.00150
Si44      0.17477  -0.78704  -0.00213
Si45      0.67588   0.78755   0.50286
Si46      0.32476  -0.78882   0.49863
Si47      0.32538   0.78680   0.49908
Si48      0.67787  -0.78481   0.50057
Si49      0.67382   1.28584  -0.00031
Si50      0.32463  -0.28617  -0.00064
Si51      0.32564   1.28892   0.00072
Si52      0.67848  -0.28081   0.00322
Si53      0.17641   1.28399   0.49582
Si54     -0.17206  -0.29044   0.49926
Si55     -0.17367   1.28224   0.50194
Si56      0.17543  -0.29197   0.50199
Ti57      0.26848   0.00325  -0.00184
Ti58     -0.26811  -0.01234   0.00139
Ti59      0.76966   0.00231   0.50099
Ti60      0.23158   0.00115   0.49781
Ti61      0.76687   0.50342  -0.00042
Ti62      0.23162   0.49884  -0.00128
Ti63      0.26938   0.49429   0.49747
Ti64     -0.26607   0.49445   0.49850
O1      0.20493   0.13301   0.21843
O2      0.29364   0.13258   0.27884
O3      0.27033   0.00104   0.12639
O4      0.22873  -0.00332   0.36966
O5      0.20504  -0.13349   0.21638
O6      0.29399  -0.13424   0.27795
O7      0.79457   0.12887   0.22004
O8      0.77180  -0.00410   0.37284
O9      0.70579   0.12757   0.28230
O10      0.72951  -0.00722   0.12960
O11      0.79428  -0.13965   0.22149
O12      0.70620  -0.13784   0.28396
O13      0.77021   0.01265   0.62913
O14      0.70491   0.13627   0.72891
O15      0.79474   0.13143   0.78726
O16      0.73072  -0.01421   0.87305
O17      0.70533  -0.12873   0.71661
O18      0.79441  -0.13520   0.77321
O19      0.29616   0.13505   0.71981
O20      0.23058   0.00360   0.62613
O21      0.29532  -0.13161   0.71787
O22      0.20612   0.13504   0.77749
O23      0.27092   0.00297   0.86998
O24      0.20712  -0.13179   0.77829
O25      0.79742   0.35857   0.28063
O26      0.77226   0.49369   0.12729
O27      0.70781   0.35735   0.21795
O28      0.73172   0.49287   0.37063
O29      0.79712   0.62326   0.28047
O30      0.70814   0.62470   0.22058
O31      0.29393   0.36902   0.21586
O32      0.20494   0.36997   0.27868
O33      0.22842   0.50425   0.12682
O34      0.27117   0.49842   0.36927
O35      0.29409   0.63590   0.21808
O36      0.20565   0.63541   0.28132
O37      0.20624   0.35722   0.71973
O38      0.27124   0.48966   0.62565
O39      0.20707   0.62415   0.71858
O40      0.29639   0.35776   0.77748
O41      0.23162   0.49250   0.87023
O42      0.29529   0.62465   0.77752
O43      0.79507   0.36342   0.72722
O44      0.73142   0.48985   0.62627
O45      0.79527   0.62950   0.71615
O46      0.76737   0.51150   0.87182
O47      0.70476   0.36870   0.78144
O48      0.70554   0.63509   0.77109
O49      0.37075   0.25216   0.25055
O50      0.36896   0.50235   0.20812
O51      0.35382   0.32580   0.08784
O52     -0.34906  -0.32932   0.08853
O53     -0.36612  -0.50932   0.20589
O54     -0.36932  -0.25984   0.25122
O55     -0.36905   0.50399  -0.20352
O56     -0.37277   0.25602  -0.25172
O57     -0.35470   0.31622  -0.08846
O58      0.35195  -0.32670  -0.08822
O59      0.37032  -0.50421  -0.20887
O60      0.37137  -0.25437  -0.25007
O61     -0.34582  -0.32662  -0.08642
O62     -0.37106  -0.24342  -0.24452
O63      0.35250   0.32291  -0.08873
O64      0.37449   0.24569  -0.25135
O65      0.35263  -0.32287   0.08679
O66      0.37173  -0.24886   0.24863
O67     -0.37038   0.24523   0.25508
O68     -0.35375   0.30671   0.09006
O69      0.86987   0.49820   0.71048
O70      0.87224   0.24624   0.75289
O71      0.85088   0.32197   0.59246
O72      0.14781  -0.32718   0.59001
O73      0.13175  -0.50537   0.70876
O74      0.13086  -0.25462   0.75281
O75      0.12819   0.25437   0.24868
O76      0.13026   0.50566   0.29153
O77      0.14791   0.32701   0.41044
O78      0.85494  -0.31950   0.40940
O79      0.87198  -0.50499   0.29273
O80      0.87181  -0.25473   0.24435
O81      0.14713  -0.32264   0.41379
O82      0.12865  -0.24549   0.25123
O83      0.87321   0.23840   0.25708
O84      0.85430   0.32586   0.41603
O85      0.85543  -0.32595   0.58780
O86      0.87201  -0.25154   0.75133
O87      0.15008   0.32373   0.58480
O88      0.12786   0.24557   0.74596
O89      0.84814   0.81838   0.08414
O90      0.86829   0.99634   0.20007
O91      0.14747   0.17687   0.08632
O92      0.13044   0.00297   0.20621
O93      0.14805   0.83063  -0.08828
O94      0.13190   0.99866  -0.21221
O95      0.86908  -0.00276  -0.20426
O96      0.85547   0.17598  -0.08388
O97      0.14788   0.17451  -0.09054
O98      0.84629   0.81970  -0.08852
O99      0.85309   0.19086   0.09193
O100      0.14733   0.82154   0.08677
O101      0.35325   0.82146   0.58707
O102      0.37046   0.99662   0.70773
O103     -0.36975   0.00320   0.70770
O104     -0.34778   0.17713   0.59032
O105     -0.35248   0.81702   0.41442
O106     -0.36859   0.99240   0.29378
O107      0.35185   0.16997   0.41075
O108      0.36869  -0.00030   0.28806
O109     -0.35087   0.16747   0.41636
O110      0.35247   0.82385   0.41051
O111      0.35170   0.17070   0.58663
O112     -0.35336   0.81820   0.58981
O113      0.18540   0.63446  -0.00592
O114      0.22213   0.86894  -0.00121
O115     -0.21539  -0.89970   0.00217
O116     -0.19433  -0.64983  -0.00718
O117     -0.17996   0.61553  -0.00063
O118     -0.22959   0.83411   0.00297
O119      0.22260  -0.86135  -0.00198
O120      0.18418  -0.63275  -0.00172
O121      0.69015   0.63662   0.50051
O122      0.72044   0.87737   0.50372
O123      0.27612  -0.85952   0.49572
O124      0.31811  -0.63372   0.49660
O125      0.31411   0.63394   0.49873
O126      0.27915   0.87015   0.49866
O127      0.72668  -0.85449   0.49710
O128      0.68393  -0.62973   0.49669
O129      0.71466   1.38928   0.00074
O130      0.69252   1.13956  -0.00237
O131      0.31484  -0.13226  -0.00213
O132      0.27775  -0.36614  -0.00111
O133      0.31611   1.13470  -0.00009
O134      0.27791   1.36438   0.00282
O135      0.67880  -0.12447   0.00369
O136      0.72857  -0.34290   0.00701
O137      0.18270   1.12844   0.49671
O138      0.22492   1.35456   0.49519
O139     -0.18663  -0.13973   0.50492
O140     -0.21713  -0.37941   0.49896
O141     -0.22252   1.35207   0.49838
O142     -0.18054   1.12719   0.49900
O143      0.18684  -0.13870   0.50144
O144      0.22131  -0.37645   0.49997
#
#_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     0.3476   0.3144   0.1706
#    3    16o     0.1601   0.8074   0.0000
#    4     8g     0.2726   0.0000   0.0000
#
#   Coordination Sequence :
#
# PCOD3203799 TiSi3O9         R =  0.0081   69
#   4
#   8 32 16  8
#    6  14  24  34  40  54  56  74  76  90
#    4  11  22  32  41  51  61  71  79  90
#    4  13  24  32  40  52  60  72  80  88
#    6  16  26  32  46  48  66  68  82  88
#
#_framework_density   13.87
#
