data_PCOD3201023
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
TiSi7O17       PCOD3201023 R =  0.0129
Probable space group: I 41/A M D
;
_chemical_formula_sum  "Ti Si7 O17"
_cell_formula_units_Z    8
_cell_length_a         12.7887
_cell_length_b         12.7887
_cell_length_c         28.4960
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4660.52
_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      0.00339  -0.00193   0.00116
Ti2      0.50141  -0.00294   0.49954
Ti3      0.24946   0.74934   0.25022
Ti4      0.24644   0.24879   0.75078
Ti5      0.50024   0.49789   0.49990
Ti6      0.00323   0.49929   0.00076
Ti7      0.74648   0.24864   0.75037
Ti8      0.74884   0.75159   0.25038
Si9      0.00351   0.24986   0.01239
Si10      0.00006  -0.24715   0.26242
Si11      0.50295   0.24796   0.48706
Si12      0.49924  -0.24962   0.23784
Si13      0.49764  -0.25142   0.51253
Si14      0.49636   0.24432  -0.23623
Si15      0.00336  -0.25144  -0.01183
Si16     -0.00303   0.25059  -0.26270
Si17     -0.00066  -0.36228   0.35118
Si18      0.49782   0.36175   0.85131
Si19      0.61367  -0.25161   0.60088
Si20     -0.11400   0.25024   0.10070
Si21      0.50098  -0.36361   0.14928
Si22     -0.00183   0.36409  -0.35098
Si23     -0.11694  -0.25074  -0.09887
Si24      0.61563   0.25211  -0.60156
Si25      0.49738   0.12981   0.85211
Si26      0.00093   0.86955   0.35054
Si27      0.11699   0.25083   0.10122
Si28     -0.61803  -0.25035   0.60081
Si29      0.00144   0.13255  -0.35028
Si30      0.50116   0.86850   0.15026
Si31     -0.61600   0.24898  -0.60019
Si32      0.11426  -0.25189  -0.10109
Si33      0.21782   0.36744  -0.35308
Si34      0.28134  -0.36646   0.14667
Si35     -0.11893  -0.03168  -0.10164
Si36      0.61801   0.03295  -0.60374
Si37      0.27835   0.36613   0.85417
Si38      0.21966  -0.36796   0.35383
Si39      0.61974  -0.03308   0.60304
Si40     -0.11490   0.03033   0.10443
Si41     -0.21960  -0.36368   0.35443
Si42      0.71784   0.36649   0.85400
Si43      0.12081   0.03222   0.10416
Si44     -0.61602  -0.03014   0.60369
Si45      0.72108  -0.36774   0.14714
Si46     -0.22344   0.36521  -0.35338
Si47     -0.61808   0.03013  -0.60326
Si48      0.11690  -0.03356  -0.10315
Si49      0.72075   0.86859   0.14675
Si50     -0.21908   0.12972  -0.35278
Si51     -0.61785   0.46849  -0.60348
Si52      0.11601  -0.47036  -0.10345
Si53     -0.21888   0.87192   0.35298
Si54      0.71939   0.13045   0.85447
Si55      0.11884   0.47096   0.10405
Si56     -0.61948  -0.47108   0.60323
Si57      0.27808   0.13099   0.85450
Si58      0.22033   0.86807   0.35340
Si59      0.61633  -0.47144   0.60309
Si60     -0.11671   0.46952   0.10425
Si61      0.22140   0.13132  -0.35266
Si62      0.28206   0.86913   0.14723
Si63     -0.11974  -0.47126  -0.10216
Si64      0.61744   0.47298  -0.60401
O1      0.00248   0.14439  -0.01795
O2      0.00591  -0.14820   0.02015
O3     -0.10598  -0.02812  -0.04526
O4     -0.10468   0.02355   0.04808
O5      0.11180   0.02598   0.04764
O6      0.10972  -0.02778  -0.04668
O7      0.50371   0.14372   0.51826
O8      0.49954  -0.14883   0.48028
O9      0.60928  -0.02938   0.54664
O10      0.39382  -0.02687   0.54703
O11      0.60937   0.02407   0.45258
O12      0.39256   0.02448   0.45305
O13      0.22283   0.85786   0.29693
O14      0.27688   0.85817   0.20358
O15      0.10361   0.74923   0.23068
O16      0.39561   0.75073   0.26944
O17      0.27718   0.64204   0.20309
O18      0.22417   0.64134   0.29729
O19      0.27351   0.35700   0.79760
O20      0.27289   0.14122   0.79799
O21      0.39282   0.24816   0.73198
O22      0.10017   0.24975   0.76942
O23      0.22216   0.35699   0.70341
O24      0.22221   0.14053   0.70374
O25      0.50276   0.35163   0.51871
O26      0.49669   0.64444   0.48114
O27      0.60815   0.52607   0.54662
O28      0.60787   0.47495   0.45245
O29      0.39151   0.52218   0.54692
O30      0.39194   0.47090   0.45310
O31      0.00489   0.35351  -0.01916
O32      0.11149   0.47376   0.04754
O33     -0.10466   0.47121   0.04774
O34      0.00140   0.64513   0.01996
O35      0.10944   0.52755  -0.04677
O36     -0.10628   0.52468  -0.04583
O37      0.72033   0.35686   0.79737
O38      0.72425   0.14071   0.79792
O39      0.60000   0.24384   0.73212
O40      0.89303   0.25154   0.76867
O41      0.76947   0.35669   0.70300
O42      0.77507   0.14042   0.70368
O43      0.72184   0.85907   0.20331
O44      0.77432   0.86113   0.29667
O45      0.60284   0.74868   0.26956
O46      0.72518   0.64218   0.20369
O47      0.89532   0.75339   0.23150
O48      0.77659   0.64459   0.29781
O49     -0.10050   0.25156   0.04445
O50      0.10611   0.25084   0.04501
O51     -0.00139  -0.35033   0.29487
O52      0.00369  -0.14329   0.29422
O53      0.60639   0.25115   0.45492
O54      0.39795   0.24856   0.45589
O55      0.49854  -0.35266   0.20558
O56      0.50087  -0.14496   0.20645
O57      0.60097  -0.25150   0.54468
O58      0.39402  -0.24957   0.54457
O59      0.49839   0.34871  -0.20474
O60      0.49510   0.14060  -0.20420
O61     -0.10183  -0.24947  -0.04277
O62      0.10546  -0.25294  -0.04464
O63     -0.00077   0.35442  -0.29459
O64     -0.00025   0.14586  -0.29407
O65      0.10684  -0.41747   0.36712
O66     -0.10825  -0.41632   0.36754
O67     -0.00076  -0.24619   0.37323
O68      0.49758   0.24637   0.87419
O69      0.39042   0.41733   0.86723
O70      0.60524   0.41659   0.86734
O71      0.67017  -0.14507   0.61681
O72      0.66736  -0.35963   0.61691
O73      0.49767  -0.25190   0.62342
O74      0.00109   0.24955   0.12370
O75     -0.16810   0.14200   0.11625
O76     -0.16778   0.35770   0.11753
O77      0.39320  -0.41759   0.13295
O78      0.60869  -0.41816   0.13368
O79      0.50035  -0.24717   0.12727
O80     -0.00102   0.24807  -0.37332
O81      0.10597   0.41886  -0.36694
O82     -0.11100   0.41680  -0.36616
O83     -0.00240  -0.24938  -0.12256
O84     -0.17239  -0.14307  -0.11445
O85     -0.17135  -0.35895  -0.11435
O86      0.67060   0.14419  -0.61702
O87      0.66820   0.36082  -0.61765
O88      0.49933   0.24923  -0.62326
O89      0.60734   0.07880   0.86719
O90      0.38862   0.07782   0.86858
O91     -0.10713   0.92386   0.36568
O92      0.10957   0.92146   0.36694
O93      0.17277   0.14379   0.11723
O94      0.16998   0.35907   0.11763
O95     -0.66967  -0.14115   0.61676
O96     -0.67119  -0.35898   0.61609
O97     -0.10687   0.07833  -0.36557
O98      0.10974   0.07972  -0.36634
O99      0.60926   0.92088   0.13350
O100      0.39314   0.92210   0.13412
O101     -0.67129   0.14151  -0.61603
O102     -0.66952   0.35687  -0.61660
O103      0.16960  -0.14446  -0.11680
O104      0.16683  -0.35949  -0.11830
O105      0.22386   0.24917  -0.37323
O106      0.31106   0.43658  -0.37465
O107      0.18775  -0.43546   0.12535
O108      0.27707  -0.24837   0.12639
O109     -0.00167  -0.02950  -0.12283
O110     -0.18736   0.06196  -0.12347
O111      0.49981   0.02825  -0.62381
O112      0.68670  -0.05993  -0.62595
O113      0.27300   0.24864   0.87513
O114      0.18494   0.43553   0.87550
O115      0.22503  -0.24975   0.37391
O116      0.31128  -0.43851   0.37585
O117      0.50214  -0.02691   0.62385
O118      0.68893   0.05961   0.62502
O119      0.00302   0.02867   0.12484
O120     -0.18444  -0.06222   0.12645
O121     -0.22334  -0.24536   0.37448
O122     -0.31381  -0.43229   0.37553
O123      0.72407   0.24872   0.87449
O124      0.80985   0.43702   0.87577
O125      0.18844  -0.06195   0.12585
O126     -0.68498   0.06329   0.62526
O127      0.72544  -0.24967   0.12693
O128      0.81410  -0.43687   0.12525
O129     -0.22509   0.24698  -0.37368
O130     -0.31548   0.43415  -0.37604
O131     -0.68543  -0.06362  -0.62556
O132      0.18412   0.06134  -0.12459
O133     -0.50069   0.47639  -0.62439
O134     -0.00239  -0.47715  -0.12313
O135      0.00127   0.47543   0.12467
O136     -0.50151  -0.47581   0.62373
#
#_symmetry_space_group_name_H-M  I 41/A M D
#_symmetry_Int_Tables_number  141
#
#   Starting Wyckoff positions:
#
#    1     8c     0.0000   0.0000   0.0000
#    2     8e     0.0000   0.2500  -0.0006
#    3    16h     0.0000  -0.3683   0.3421
#    4    32i     0.2326   0.3741  -0.3433
#
#   Coordination Sequence :
#
# PCOD3201023 TiSi7O17        R =  0.0129  141
#   4
#   8  8 16 32
#    6  10  22  32  46  82 122 136 182 244
#    4  10  14  28  43  58 106 150 158 202
#    4   6  14  30  40  55  96 138 158 194
#    4  10  18  30  47  74 103 139 175 222
#
#_framework_density   13.73
#
