data_PCOD3201019
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi6O15       PCOD3201019 R =  0.0127
Probable space group: I 4/M M M
;
_chemical_formula_sum  "Ti Si6 O15"
_cell_formula_units_Z    8
_cell_length_a         23.7845
_cell_length_b         23.7845
_cell_length_c          7.5337
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4261.79
_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      0.25154   0.24914   0.24380
Ti2      0.75274   0.75032   0.25346
Ti3      0.74999   0.25146   0.25063
Ti4      0.25261   0.75016   0.24324
Ti5      0.75400   0.75058   0.75424
Ti6      0.24994   0.24727   0.74319
Ti7      0.24972   0.74992   0.74312
Ti8      0.75236   0.24856   0.75068
Si9      0.28704   0.37715   0.17740
Si10     -0.28753  -0.37641   0.19681
Si11     -0.37957   0.28606   0.19023
Si12      0.37908  -0.29037   0.18098
Si13     -0.28958   0.37560  -0.18724
Si14      0.28549  -0.37899  -0.20127
Si15      0.37619   0.28840  -0.20194
Si16     -0.37455  -0.28638  -0.18937
Si17     -0.28567  -0.37670  -0.18168
Si18      0.28556   0.37659  -0.20283
Si19      0.37581  -0.29111  -0.19511
Si20     -0.37786   0.28469  -0.18700
Si21      0.28834  -0.37802   0.17295
Si22     -0.29275   0.37743   0.19225
Si23     -0.37485  -0.28600   0.19003
Si24      0.37749   0.28876   0.17588
Si25      0.79468   0.87701   0.69201
Si26      0.21260   0.12019   0.67890
Si27      0.12442   0.79279   0.68121
Si28      0.88036   0.21096   0.67728
Si29      0.21565   0.87872   0.30331
Si30      0.79087   0.12382   0.30480
Si31      0.88187   0.78579   0.31114
Si32      0.12426   0.21097   0.30388
Si33      0.21368   0.12198   0.30047
Si34      0.79416   0.87647   0.31276
Si35      0.87937   0.21375   0.30263
Si36      0.12568   0.78990   0.30143
Si37      0.79149   0.12143   0.68260
Si38      0.21587   0.87947   0.68151
Si39      0.12233   0.20869   0.68410
Si40      0.88248   0.78581   0.69115
Si41      0.84603  -0.06386   0.00146
Si42     -0.83965   0.06342  -0.01069
Si43      0.06645   0.84242  -0.00475
Si44     -0.06232  -0.83994  -0.00718
Si45     -0.83677  -0.06304  -0.00540
Si46      0.84305   0.06350  -0.00342
Si47     -0.06009   0.83874   0.00004
Si48      0.06426  -0.84148  -0.00457
Si49      1.33907   0.43522   0.48759
Si50     -0.33926   0.56496   0.50958
Si51      0.56233   1.33963   0.50354
Si52      0.43714  -0.34295   0.49352
Si53     -0.34403   0.43680   0.50606
Si54      1.34064   0.56311   0.48446
Si55      0.43479   1.33995   0.48635
Si56      0.56587  -0.33857   0.49939
O1      0.23761   0.23526   0.49268
O2      0.24972   0.33055   0.27806
O3      0.33289   0.24912   0.27775
O4      0.17010   0.25013   0.20760
O5      0.25358   0.16794   0.20673
O6      0.26359   0.26100  -0.00725
O7      0.76614   0.76293   0.50363
O8      0.83431   0.74768   0.21906
O9      0.75342   0.83154   0.21682
O10      0.74086   0.73724   0.00351
O11      0.75234   0.66919   0.29245
O12      0.67136   0.75312   0.28636
O13      0.76208   0.23662   0.49955
O14      0.75070   0.17004   0.21239
O15      0.83157   0.25374   0.21876
O16      0.66855   0.24793   0.28066
O17      0.74792   0.33252   0.28940
O18      0.74054   0.26327  -0.00059
O19      0.23767   0.76141   0.49245
O20      0.25504   0.83154   0.21073
O21      0.17122   0.74988   0.20710
O22      0.33378   0.74938   0.27992
O23      0.25003   0.66843   0.27223
O24      0.26452   0.73813  -0.00739
O25      0.75409   0.83195   0.78930
O26      0.83532   0.74816   0.78867
O27      0.67262   0.75250   0.71819
O28      0.75366   0.66902   0.71955
O29      0.25233   0.16584   0.77646
O30      0.16875   0.24760   0.78065
O31      0.33106   0.24712   0.70509
O32      0.24743   0.32857   0.70584
O33      0.16861   0.75248   0.78204
O34      0.25356   0.83140   0.77413
O35      0.24585   0.66850   0.71060
O36      0.33084   0.74870   0.70487
O37      0.83422   0.25014   0.77503
O38      0.75310   0.16719   0.78505
O39      0.75082   0.33028   0.71718
O40      0.67042   0.24635   0.72379
O41      0.26123   0.39601  -0.01201
O42      0.34655   0.34762   0.13215
O43      0.30108   0.42808   0.31090
O44     -0.26152  -0.39621   0.00833
O45     -0.34614  -0.34592   0.14769
O46     -0.30157  -0.42667   0.33273
O47     -0.39974   0.26083   0.00174
O48     -0.35074   0.34582   0.14295
O49     -0.42858   0.30060   0.32982
O50      0.39749  -0.26500  -0.00946
O51      0.34800  -0.34875   0.12969
O52      0.42908  -0.30499   0.31698
O53     -0.34845   0.34445  -0.14313
O54     -0.26690   0.39688   0.00342
O55     -0.30402   0.42572  -0.32420
O56      0.34480  -0.34988  -0.15125
O57      0.26149  -0.39964  -0.01188
O58      0.30062  -0.42666  -0.34481
O59      0.34536   0.34734  -0.15986
O60      0.39702   0.26350  -0.01333
O61      0.42578   0.30033  -0.34142
O62     -0.34503  -0.34600  -0.14341
O63     -0.39406  -0.26108  -0.00008
O64     -0.42460  -0.29952  -0.32704
O65     -0.29972  -0.42696  -0.31818
O66      0.29865   0.42615  -0.34190
O67      0.42567  -0.30479  -0.33265
O68     -0.42708   0.29967  -0.32610
O69      0.30272  -0.42832   0.30843
O70     -0.30723   0.42780   0.32748
O71     -0.42520  -0.29966   0.32588
O72      0.42864   0.30271   0.30822
O73      0.76972   0.89660   0.50242
O74      0.85351   0.84600   0.65077
O75      0.80749   0.92786   0.82659
O76      0.23798   0.10094   0.48970
O77      0.15273   0.14963   0.63815
O78      0.19937   0.06997   0.81545
O79      0.10549   0.76651   0.49246
O80      0.15553   0.85129   0.63627
O81      0.07340   0.80645   0.81459
O82      0.90098   0.23744   0.49131
O83      0.85045   0.15153   0.63306
O84      0.93070   0.19675   0.81371
O85      0.15575   0.84939   0.34287
O86      0.24060   0.89907   0.49181
O87      0.20325   0.92906   0.16616
O88      0.85038   0.15391   0.34547
O89      0.76556   0.10333   0.49300
O90      0.80329   0.07336   0.16784
O91      0.85322   0.84582   0.35548
O92      0.90126   0.76100   0.50070
O93      0.93172   0.79967   0.17388
O94      0.15412   0.15144   0.34497
O95      0.10449   0.23503   0.49439
O96      0.07377   0.19818   0.16745
O97      0.19956   0.07232   0.16232
O98      0.80747   0.92665   0.17589
O99      0.92827   0.20146   0.16005
O100      0.07513   0.80187   0.16475
O101      0.80631   0.07088   0.81718
O102      0.20189   0.92916   0.81985
O103      0.07138   0.19642   0.81868
O104      0.93312   0.79942   0.82643
O105      0.86804   0.00033   0.00290
O106      0.89564  -0.10985  -0.00175
O107     -0.86269  -0.00035  -0.00405
O108     -0.89073   0.10789  -0.00926
O109      0.00258   0.86508   0.00248
O110      0.11217   0.89238  -0.00167
O111      0.00070  -0.86496   0.00099
O112     -0.10690  -0.89080  -0.00351
O113      1.36250   0.49884   0.49137
O114      1.38999   0.39069   0.48810
O115     -0.36391   0.50168   0.51079
O116     -0.38961   0.61031   0.50615
O117      0.49852   1.36287   0.49906
O118      0.60463   1.39266   0.50573
O119      0.50225  -0.36249   0.49930
O120      0.39375  -0.39490   0.48777
#
#_symmetry_space_group_name_H-M  I 4/M M M
#_symmetry_Int_Tables_number  139
#
#   Starting Wyckoff positions:
#
#    1     8f     0.2500   0.2500   0.2500
#    2    32o     0.2762   0.3726   0.2243
#    3    16l     0.8506  -0.0640   0.0000
#
#   Coordination Sequence :
#
# PCOD3201019 TiSi6O15        R =  0.0127  139
#   3
#   8 32 16
#    6  14  18  30  54  82 106 112   0   0
#    4   9  17  27  45  69  92 119   0   0
#    4  10  20  33  44  64  94 134   0   0
#
#_framework_density   13.14
#
